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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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/student-75ab3205/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-75ab3205/inputs/seq.fa: 1 curr_seq: _AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACCAAAUUGCAAUGGCCGAUAGUCUUUUCGAAUCAGUUGGCCAGUAAUGAAGCCAUUACUGGCCAACUGUUUCGUUUUAGGUCGGUAGUCGCGUUUACCAAGCGGUAAACGCGACUACCGACCUUUUUGACUAUCGGCCAUUGCAAUUUCCAC 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 154 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: 775 n_atoms_counter: 775 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((((((((((((((((((....((((.((((((((((((((((....)))))))))))))))).))))....(((((((((((((((((((((....)))))))))))))))))))))....)))))))))))))))))))))...._ nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 40, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 39, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 38, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 37, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 36, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 35, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 34, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 31, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 30, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 99, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 98, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 97, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 96, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 95, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 94, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 93, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 92, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 91, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 86, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 85, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 84, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 83, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 82, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 81, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 80, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 79, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 24, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 23, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 22, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 21, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 20, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 19, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 18, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 17, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 16, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 15, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 14, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 13, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 12, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 11, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 9, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 8, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 7, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 6, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 5, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 4, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 149 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 154.000000 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: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (S_DIST_RNA) chem. 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: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (S_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: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (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: 1 Temperature: 1.100000 Total energy: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 5456.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5456.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388691 (E_RNA) where: Base-Base interactions energy: -7.881 where: short stacking energy: -7.881 Base-Backbone interact. energy: -0.000 local terms energy: -599.507178 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 6063.425 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1243.883424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.883424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.651066 (E_RNA) where: Base-Base interactions energy: -863.343 where: short stacking energy: -335.381 Base-Backbone interact. energy: 1.210 local terms energy: -413.517432 where: bonds (distance) C4'-P energy: -75.408 bonds (distance) P-C4' energy: -100.274 flat angles C4'-P-C4' energy: -91.216 flat angles P-C4'-P energy: -56.309 tors. eta vs tors. theta energy: -90.311 Dist. restrs. and SS energy: 31.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1169.236465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.236465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.299038 (E_RNA) where: Base-Base interactions energy: -778.939 where: short stacking energy: -295.153 Base-Backbone interact. energy: -0.832 local terms energy: -417.528493 where: bonds (distance) C4'-P energy: -111.813 bonds (distance) P-C4' energy: -102.663 flat angles C4'-P-C4' energy: -82.148 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -81.978 Dist. restrs. and SS energy: 28.063 (S_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: -1182.113752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.113752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.463506 (E_RNA) where: Base-Base interactions energy: -795.388 where: short stacking energy: -280.911 Base-Backbone interact. energy: -0.181 local terms energy: -402.894124 where: bonds (distance) C4'-P energy: -95.027 bonds (distance) P-C4' energy: -95.463 flat angles C4'-P-C4' energy: -89.732 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1221.154098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.154098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.488043 (E_RNA) where: Base-Base interactions energy: -835.061 where: short stacking energy: -315.909 Base-Backbone interact. energy: -0.724 local terms energy: -405.702348 where: bonds (distance) C4'-P energy: -91.899 bonds (distance) P-C4' energy: -97.638 flat angles C4'-P-C4' energy: -82.851 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -92.971 Dist. restrs. and SS energy: 20.334 (S_DIST_RNA) chem. 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: -1029.682447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.682447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.974149 (E_RNA) where: Base-Base interactions energy: -691.791 where: short stacking energy: -244.873 Base-Backbone interact. energy: -1.140 local terms energy: -359.042616 where: bonds (distance) C4'-P energy: -77.306 bonds (distance) P-C4' energy: -78.570 flat angles C4'-P-C4' energy: -92.082 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: 22.292 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1089.967128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.967128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.960464 (E_RNA) where: Base-Base interactions energy: -740.877 where: short stacking energy: -250.419 Base-Backbone interact. energy: -0.058 local terms energy: -372.025101 where: bonds (distance) C4'-P energy: -84.994 bonds (distance) P-C4' energy: -97.201 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -83.485 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -938.280878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.280878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.991337 (E_RNA) where: Base-Base interactions energy: -623.315 where: short stacking energy: -227.594 Base-Backbone interact. energy: -0.457 local terms energy: -350.218683 where: bonds (distance) C4'-P energy: -80.710 bonds (distance) P-C4' energy: -82.791 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -69.721 Dist. restrs. and SS energy: 35.710 (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: 2 Temperature: 1.250000 Total energy: -1047.606130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.606130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.956735 (E_RNA) where: Base-Base interactions energy: -707.916 where: short stacking energy: -258.225 Base-Backbone interact. energy: -0.718 local terms energy: -363.323192 where: bonds (distance) C4'-P energy: -98.633 bonds (distance) P-C4' energy: -80.700 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -80.685 Dist. restrs. and SS energy: 24.351 (S_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: -893.203514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.203514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.420291 (E_RNA) where: Base-Base interactions energy: -607.225 where: short stacking energy: -239.783 Base-Backbone interact. energy: 0.068 local terms energy: -324.263351 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -76.873 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 38.217 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -904.239024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.239024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.356847 (E_RNA) where: Base-Base interactions energy: -632.962 where: short stacking energy: -249.224 Base-Backbone interact. energy: -1.210 local terms energy: -313.184356 where: bonds (distance) C4'-P energy: -76.164 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -81.077 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -63.625 Dist. restrs. and SS energy: 43.118 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1353.305550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.305550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.107317 (E_RNA) where: Base-Base interactions energy: -947.544 where: short stacking energy: -351.958 Base-Backbone interact. energy: 0.130 local terms energy: -420.693428 where: bonds (distance) C4'-P energy: -98.606 bonds (distance) P-C4' energy: -103.459 flat angles C4'-P-C4' energy: -71.863 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: -85.912 Dist. restrs. and SS energy: 14.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1392.938052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.938052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.234315 (E_RNA) where: Base-Base interactions energy: -982.078 where: short stacking energy: -363.400 Base-Backbone interact. energy: -0.222 local terms energy: -418.934163 where: bonds (distance) C4'-P energy: -96.336 bonds (distance) P-C4' energy: -90.868 flat angles C4'-P-C4' energy: -76.376 flat angles P-C4'-P energy: -64.664 tors. eta vs tors. theta energy: -90.690 Dist. restrs. and SS energy: 8.296 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1272.357045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.357045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.249088 (E_RNA) where: Base-Base interactions energy: -889.744 where: short stacking energy: -330.956 Base-Backbone interact. energy: -0.890 local terms energy: -404.614885 where: bonds (distance) C4'-P energy: -94.216 bonds (distance) P-C4' energy: -89.630 flat angles C4'-P-C4' energy: -86.091 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: 22.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1323.851936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.851936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.453203 (E_RNA) where: Base-Base interactions energy: -928.609 where: short stacking energy: -344.293 Base-Backbone interact. energy: 1.351 local terms energy: -413.194845 where: bonds (distance) C4'-P energy: -90.133 bonds (distance) P-C4' energy: -81.679 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -97.853 Dist. restrs. and SS energy: 16.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1224.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.832909 (E_RNA) where: Base-Base interactions energy: -854.559 where: short stacking energy: -322.451 Base-Backbone interact. energy: -0.295 local terms energy: -391.978419 where: bonds (distance) C4'-P energy: -98.046 bonds (distance) P-C4' energy: -81.064 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -90.416 Dist. restrs. and SS energy: 22.708 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1234.572561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.572561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.773498 (E_RNA) where: Base-Base interactions energy: -876.066 where: short stacking energy: -325.966 Base-Backbone interact. energy: -1.305 local terms energy: -377.402133 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -79.019 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -105.002 Dist. restrs. and SS energy: 20.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1115.684166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.684166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.676046 (E_RNA) where: Base-Base interactions energy: -758.496 where: short stacking energy: -271.452 Base-Backbone interact. energy: -0.790 local terms energy: -384.390608 where: bonds (distance) C4'-P energy: -84.378 bonds (distance) P-C4' energy: -93.342 flat angles C4'-P-C4' energy: -85.551 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: 27.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1258.119997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.119997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.046600 (E_RNA) where: Base-Base interactions energy: -922.675 where: short stacking energy: -344.400 Base-Backbone interact. energy: 1.787 local terms energy: -356.157773 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -83.766 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -94.569 Dist. restrs. and SS energy: 18.927 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1065.664457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.664457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.076104 (E_RNA) where: Base-Base interactions energy: -768.166 where: short stacking energy: -290.353 Base-Backbone interact. energy: -1.351 local terms energy: -329.559166 where: bonds (distance) C4'-P energy: -67.819 bonds (distance) P-C4' energy: -76.321 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 33.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1104.864438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.864438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.027497 (E_RNA) where: Base-Base interactions energy: -783.680 where: short stacking energy: -289.005 Base-Backbone interact. energy: 0.212 local terms energy: -341.560356 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -83.086 flat angles C4'-P-C4' energy: -68.571 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -91.632 Dist. restrs. and SS energy: 20.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1439.179141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.179141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.496777 (E_RNA) where: Base-Base interactions energy: -1006.615 where: short stacking energy: -366.795 Base-Backbone interact. energy: -1.358 local terms energy: -442.524243 where: bonds (distance) C4'-P energy: -102.910 bonds (distance) P-C4' energy: -99.686 flat angles C4'-P-C4' energy: -93.812 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -83.102 Dist. restrs. and SS energy: 11.318 (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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1478.547129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.547129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.386371 (E_RNA) where: Base-Base interactions energy: -1057.373 where: short stacking energy: -405.702 Base-Backbone interact. energy: -0.469 local terms energy: -428.543856 where: bonds (distance) C4'-P energy: -88.161 bonds (distance) P-C4' energy: -92.517 flat angles C4'-P-C4' energy: -88.598 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -103.002 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1417.664251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.664251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.145073 (E_RNA) where: Base-Base interactions energy: -991.540 where: short stacking energy: -358.072 Base-Backbone interact. energy: -0.950 local terms energy: -437.654792 where: bonds (distance) C4'-P energy: -81.159 bonds (distance) P-C4' energy: -107.142 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -63.834 tors. eta vs tors. theta energy: -100.988 Dist. restrs. and SS energy: 12.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1343.886974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.886974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.248500 (E_RNA) where: Base-Base interactions energy: -951.809 where: short stacking energy: -366.143 Base-Backbone interact. energy: -0.648 local terms energy: -407.792134 where: bonds (distance) C4'-P energy: -84.285 bonds (distance) P-C4' energy: -81.673 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -103.633 Dist. restrs. and SS energy: 16.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1366.943440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.943440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.929557 (E_RNA) where: Base-Base interactions energy: -949.288 where: short stacking energy: -367.673 Base-Backbone interact. energy: -1.643 local terms energy: -431.998584 where: bonds (distance) C4'-P energy: -88.700 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -98.034 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -109.293 Dist. restrs. and SS energy: 15.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1273.658247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.658247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.637478 (E_RNA) where: Base-Base interactions energy: -890.630 where: short stacking energy: -330.219 Base-Backbone interact. energy: -0.491 local terms energy: -402.515860 where: bonds (distance) C4'-P energy: -78.974 bonds (distance) P-C4' energy: -91.445 flat angles C4'-P-C4' energy: -95.545 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -98.119 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1391.835317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.835317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.883184 (E_RNA) where: Base-Base interactions energy: -1012.085 where: short stacking energy: -386.501 Base-Backbone interact. energy: 8.380 local terms energy: -408.177837 where: bonds (distance) C4'-P energy: -83.415 bonds (distance) P-C4' energy: -75.645 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -66.475 tors. eta vs tors. theta energy: -112.834 Dist. restrs. and SS energy: 20.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1164.695407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.695407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.457393 (E_RNA) where: Base-Base interactions energy: -852.141 where: short stacking energy: -316.630 Base-Backbone interact. energy: -0.513 local terms energy: -338.803103 where: bonds (distance) C4'-P energy: -63.958 bonds (distance) P-C4' energy: -76.179 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -95.393 Dist. restrs. and SS energy: 26.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1357.841052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.841052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.254853 (E_RNA) where: Base-Base interactions energy: -972.707 where: short stacking energy: -376.846 Base-Backbone interact. energy: 4.557 local terms energy: -403.105695 where: bonds (distance) C4'-P energy: -78.086 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -52.099 tors. eta vs tors. theta energy: -106.717 Dist. restrs. and SS energy: 13.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1164.130532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.130532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.509369 (E_RNA) where: Base-Base interactions energy: -832.301 where: short stacking energy: -293.796 Base-Backbone interact. energy: 0.698 local terms energy: -353.907180 where: bonds (distance) C4'-P energy: -75.868 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -82.900 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -82.699 Dist. restrs. and SS energy: 21.379 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1508.408282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.408282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.471600 (E_RNA) where: Base-Base interactions energy: -1083.433 where: short stacking energy: -413.732 Base-Backbone interact. energy: -0.869 local terms energy: -440.169394 where: bonds (distance) C4'-P energy: -102.607 bonds (distance) P-C4' energy: -90.251 flat angles C4'-P-C4' energy: -83.422 flat angles P-C4'-P energy: -60.767 tors. eta vs tors. theta energy: -103.123 Dist. restrs. and SS energy: 16.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1524.681454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.681454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.097781 (E_RNA) where: Base-Base interactions energy: -1093.963 where: short stacking energy: -423.576 Base-Backbone interact. energy: -2.169 local terms energy: -434.965248 where: bonds (distance) C4'-P energy: -84.144 bonds (distance) P-C4' energy: -93.991 flat angles C4'-P-C4' energy: -97.252 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -109.917 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1477.943124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.943124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.311857 (E_RNA) where: Base-Base interactions energy: -1034.067 where: short stacking energy: -421.470 Base-Backbone interact. energy: -1.372 local terms energy: -454.872656 where: bonds (distance) C4'-P energy: -83.732 bonds (distance) P-C4' energy: -90.017 flat angles C4'-P-C4' energy: -99.589 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -115.236 Dist. restrs. and SS energy: 12.369 (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: 5 Temperature: 1.050000 Total energy: -1497.113700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.113700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.848667 (E_RNA) where: Base-Base interactions energy: -1062.437 where: short stacking energy: -392.647 Base-Backbone interact. energy: 3.604 local terms energy: -447.015984 where: bonds (distance) C4'-P energy: -89.519 bonds (distance) P-C4' energy: -86.806 flat angles C4'-P-C4' energy: -89.069 flat angles P-C4'-P energy: -62.408 tors. eta vs tors. theta energy: -119.213 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1388.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.986831 (E_RNA) where: Base-Base interactions energy: -956.652 where: short stacking energy: -365.849 Base-Backbone interact. energy: 1.638 local terms energy: -443.972461 where: bonds (distance) C4'-P energy: -80.944 bonds (distance) P-C4' energy: -91.072 flat angles C4'-P-C4' energy: -101.347 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -119.621 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1466.304908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.304908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.025390 (E_RNA) where: Base-Base interactions energy: -1064.715 where: short stacking energy: -399.581 Base-Backbone interact. energy: -0.516 local terms energy: -412.794158 where: bonds (distance) C4'-P energy: -89.581 bonds (distance) P-C4' energy: -77.826 flat angles C4'-P-C4' energy: -90.043 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -107.399 Dist. restrs. and SS energy: 11.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1313.412841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.412841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.925372 (E_RNA) where: Base-Base interactions energy: -930.784 where: short stacking energy: -357.664 Base-Backbone interact. energy: -0.412 local terms energy: -398.728751 where: bonds (distance) C4'-P energy: -75.660 bonds (distance) P-C4' energy: -95.118 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -51.238 tors. eta vs tors. theta energy: -95.922 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1428.956819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.956819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.022304 (E_RNA) where: Base-Base interactions energy: -1018.122 where: short stacking energy: -382.366 Base-Backbone interact. energy: -0.676 local terms energy: -422.224558 where: bonds (distance) C4'-P energy: -74.932 bonds (distance) P-C4' energy: -79.825 flat angles C4'-P-C4' energy: -97.977 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -121.855 Dist. restrs. and SS energy: 12.065 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1210.567251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.567251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.404907 (E_RNA) where: Base-Base interactions energy: -870.858 where: short stacking energy: -313.592 Base-Backbone interact. energy: -1.824 local terms energy: -355.723069 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -92.712 Dist. restrs. and SS energy: 17.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1211.147826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.147826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.441722 (E_RNA) where: Base-Base interactions energy: -931.047 where: short stacking energy: -340.718 Base-Backbone interact. energy: 1.625 local terms energy: -308.019599 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -102.701 Dist. restrs. and SS energy: 26.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1586.315803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.315803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.943343 (E_RNA) where: Base-Base interactions energy: -1113.659 where: short stacking energy: -426.210 Base-Backbone interact. energy: -0.382 local terms energy: -477.902185 where: bonds (distance) C4'-P energy: -102.408 bonds (distance) P-C4' energy: -95.728 flat angles C4'-P-C4' energy: -100.809 flat angles P-C4'-P energy: -63.015 tors. eta vs tors. theta energy: -115.942 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1537.527522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.527522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.909605 (E_RNA) where: Base-Base interactions energy: -1096.491 where: short stacking energy: -437.459 Base-Backbone interact. energy: -2.000 local terms energy: -457.418187 where: bonds (distance) C4'-P energy: -98.709 bonds (distance) P-C4' energy: -89.584 flat angles C4'-P-C4' energy: -99.275 flat angles P-C4'-P energy: -56.340 tors. eta vs tors. theta energy: -113.510 Dist. restrs. and SS energy: 18.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1621.954727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.954727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.095651 (E_RNA) where: Base-Base interactions energy: -1137.395 where: short stacking energy: -457.431 Base-Backbone interact. energy: 0.235 local terms energy: -495.935424 where: bonds (distance) C4'-P energy: -89.143 bonds (distance) P-C4' energy: -97.996 flat angles C4'-P-C4' energy: -109.576 flat angles P-C4'-P energy: -63.006 tors. eta vs tors. theta energy: -136.215 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1446.575020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.575020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.788186 (E_RNA) where: Base-Base interactions energy: -1044.079 where: short stacking energy: -396.399 Base-Backbone interact. energy: -0.996 local terms energy: -413.713369 where: bonds (distance) C4'-P energy: -76.019 bonds (distance) P-C4' energy: -86.963 flat angles C4'-P-C4' energy: -83.015 flat angles P-C4'-P energy: -60.130 tors. eta vs tors. theta energy: -107.587 Dist. restrs. and SS energy: 12.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1531.390300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.390300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.594533 (E_RNA) where: Base-Base interactions energy: -1083.538 where: short stacking energy: -398.780 Base-Backbone interact. energy: -1.932 local terms energy: -451.124266 where: bonds (distance) C4'-P energy: -94.463 bonds (distance) P-C4' energy: -90.117 flat angles C4'-P-C4' energy: -97.362 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -117.801 Dist. restrs. and SS energy: 5.204 (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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1408.241366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.241366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.238186 (E_RNA) where: Base-Base interactions energy: -1017.053 where: short stacking energy: -386.178 Base-Backbone interact. energy: -0.213 local terms energy: -402.972530 where: bonds (distance) C4'-P energy: -79.590 bonds (distance) P-C4' energy: -73.549 flat angles C4'-P-C4' energy: -80.048 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -114.377 Dist. restrs. and SS energy: 11.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1507.083680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.083680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.458487 (E_RNA) where: Base-Base interactions energy: -1094.423 where: short stacking energy: -424.432 Base-Backbone interact. energy: -0.831 local terms energy: -420.204716 where: bonds (distance) C4'-P energy: -80.010 bonds (distance) P-C4' energy: -74.832 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -121.495 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1293.538130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.538130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.227367 (E_RNA) where: Base-Base interactions energy: -913.192 where: short stacking energy: -343.387 Base-Backbone interact. energy: 0.409 local terms energy: -398.444139 where: bonds (distance) C4'-P energy: -83.266 bonds (distance) P-C4' energy: -86.385 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -101.760 Dist. restrs. and SS energy: 17.689 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1296.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.866932 (E_RNA) where: Base-Base interactions energy: -944.123 where: short stacking energy: -363.202 Base-Backbone interact. energy: 1.114 local terms energy: -377.858438 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -82.431 flat angles C4'-P-C4' energy: -77.889 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 24.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1199.922506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.922506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.854158 (E_RNA) where: Base-Base interactions energy: -851.709 where: short stacking energy: -322.784 Base-Backbone interact. energy: -0.612 local terms energy: -385.533236 where: bonds (distance) C4'-P energy: -87.350 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -84.268 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -92.577 Dist. restrs. and SS energy: 37.932 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1626.032114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.032114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.967576 (E_RNA) where: Base-Base interactions energy: -1135.489 where: short stacking energy: -443.449 Base-Backbone interact. energy: -0.934 local terms energy: -494.544791 where: bonds (distance) C4'-P energy: -102.704 bonds (distance) P-C4' energy: -99.695 flat angles C4'-P-C4' energy: -108.992 flat angles P-C4'-P energy: -61.440 tors. eta vs tors. theta energy: -121.714 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1681.474710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.474710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.116077 (E_RNA) where: Base-Base interactions energy: -1188.797 where: short stacking energy: -474.307 Base-Backbone interact. energy: -0.057 local terms energy: -499.262002 where: bonds (distance) C4'-P energy: -110.717 bonds (distance) P-C4' energy: -87.062 flat angles C4'-P-C4' energy: -90.813 flat angles P-C4'-P energy: -78.085 tors. eta vs tors. theta energy: -132.585 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1513.894849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.894849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.057317 (E_RNA) where: Base-Base interactions energy: -1079.072 where: short stacking energy: -423.946 Base-Backbone interact. energy: -0.779 local terms energy: -453.207058 where: bonds (distance) C4'-P energy: -86.011 bonds (distance) P-C4' energy: -91.916 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -56.512 tors. eta vs tors. theta energy: -126.452 Dist. restrs. and SS energy: 19.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1594.229610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.229610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.776224 (E_RNA) where: Base-Base interactions energy: -1154.808 where: short stacking energy: -439.227 Base-Backbone interact. energy: 1.562 local terms energy: -444.530994 where: bonds (distance) C4'-P energy: -74.310 bonds (distance) P-C4' energy: -96.945 flat angles C4'-P-C4' energy: -86.503 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -126.414 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1411.959132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.959132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.617950 (E_RNA) where: Base-Base interactions energy: -995.532 where: short stacking energy: -392.660 Base-Backbone interact. energy: -0.787 local terms energy: -431.298637 where: bonds (distance) C4'-P energy: -81.532 bonds (distance) P-C4' energy: -85.617 flat angles C4'-P-C4' energy: -91.593 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -113.615 Dist. restrs. and SS energy: 15.659 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1570.870688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.870688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.839590 (E_RNA) where: Base-Base interactions energy: -1118.695 where: short stacking energy: -442.771 Base-Backbone interact. energy: 1.226 local terms energy: -458.370464 where: bonds (distance) C4'-P energy: -100.635 bonds (distance) P-C4' energy: -78.674 flat angles C4'-P-C4' energy: -89.512 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -134.230 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1468.549745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.549745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.001444 (E_RNA) where: Base-Base interactions energy: -1037.197 where: short stacking energy: -414.866 Base-Backbone interact. energy: -0.342 local terms energy: -445.462802 where: bonds (distance) C4'-P energy: -77.038 bonds (distance) P-C4' energy: -77.933 flat angles C4'-P-C4' energy: -95.979 flat angles P-C4'-P energy: -63.636 tors. eta vs tors. theta energy: -130.876 Dist. restrs. and SS energy: 14.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1363.389780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.389780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.691890 (E_RNA) where: Base-Base interactions energy: -978.422 where: short stacking energy: -388.921 Base-Backbone interact. energy: 9.921 local terms energy: -416.190542 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -86.262 flat angles C4'-P-C4' energy: -96.298 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -109.595 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1332.629635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.629635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.313063 (E_RNA) where: Base-Base interactions energy: -949.394 where: short stacking energy: -386.527 Base-Backbone interact. energy: -2.435 local terms energy: -399.484778 where: bonds (distance) C4'-P energy: -63.473 bonds (distance) P-C4' energy: -89.217 flat angles C4'-P-C4' energy: -80.357 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -119.953 Dist. restrs. and SS energy: 18.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1209.804817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.804817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.456912 (E_RNA) where: Base-Base interactions energy: -877.556 where: short stacking energy: -326.900 Base-Backbone interact. energy: 1.011 local terms energy: -369.911135 where: bonds (distance) C4'-P energy: -79.970 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -77.222 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -97.252 Dist. restrs. and SS energy: 36.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1655.817990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.817990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.817659 (E_RNA) where: Base-Base interactions energy: -1169.369 where: short stacking energy: -462.549 Base-Backbone interact. energy: -0.117 local terms energy: -495.331679 where: bonds (distance) C4'-P energy: -88.928 bonds (distance) P-C4' energy: -95.840 flat angles C4'-P-C4' energy: -105.544 flat angles P-C4'-P energy: -77.285 tors. eta vs tors. theta energy: -127.735 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: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1672.104187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.104187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.009537 (E_RNA) where: Base-Base interactions energy: -1177.624 where: short stacking energy: -460.912 Base-Backbone interact. energy: 1.392 local terms energy: -504.777071 where: bonds (distance) C4'-P energy: -99.811 bonds (distance) P-C4' energy: -99.093 flat angles C4'-P-C4' energy: -98.500 flat angles P-C4'-P energy: -74.820 tors. eta vs tors. theta energy: -132.553 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1636.360116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.360116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.265926 (E_RNA) where: Base-Base interactions energy: -1162.442 where: short stacking energy: -470.474 Base-Backbone interact. energy: -0.787 local terms energy: -480.036712 where: bonds (distance) C4'-P energy: -88.356 bonds (distance) P-C4' energy: -97.448 flat angles C4'-P-C4' energy: -98.669 flat angles P-C4'-P energy: -67.162 tors. eta vs tors. theta energy: -128.403 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1517.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.845942 (E_RNA) where: Base-Base interactions energy: -1082.966 where: short stacking energy: -440.590 Base-Backbone interact. energy: -0.537 local terms energy: -454.343532 where: bonds (distance) C4'-P energy: -82.814 bonds (distance) P-C4' energy: -98.275 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -70.207 tors. eta vs tors. theta energy: -121.502 Dist. restrs. and SS energy: 20.539 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1678.528739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.528739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.112910 (E_RNA) where: Base-Base interactions energy: -1172.877 where: short stacking energy: -458.354 Base-Backbone interact. energy: -1.630 local terms energy: -511.606446 where: bonds (distance) C4'-P energy: -99.143 bonds (distance) P-C4' energy: -92.608 flat angles C4'-P-C4' energy: -101.931 flat angles P-C4'-P energy: -68.321 tors. eta vs tors. theta energy: -149.604 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1382.696877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.696877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.009230 (E_RNA) where: Base-Base interactions energy: -974.883 where: short stacking energy: -365.268 Base-Backbone interact. energy: -0.453 local terms energy: -421.673468 where: bonds (distance) C4'-P energy: -91.842 bonds (distance) P-C4' energy: -89.669 flat angles C4'-P-C4' energy: -84.236 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -108.093 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1463.627553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.627553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.761518 (E_RNA) where: Base-Base interactions energy: -1043.704 where: short stacking energy: -377.654 Base-Backbone interact. energy: -0.554 local terms energy: -428.504179 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -77.999 flat angles C4'-P-C4' energy: -84.356 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -124.113 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1385.350341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.350341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.825667 (E_RNA) where: Base-Base interactions energy: -989.947 where: short stacking energy: -377.462 Base-Backbone interact. energy: 0.102 local terms energy: -409.981175 where: bonds (distance) C4'-P energy: -76.983 bonds (distance) P-C4' energy: -82.531 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -60.895 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 14.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1369.828131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.828131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.455917 (E_RNA) where: Base-Base interactions energy: -982.988 where: short stacking energy: -367.719 Base-Backbone interact. energy: 0.356 local terms energy: -404.824241 where: bonds (distance) C4'-P energy: -82.951 bonds (distance) P-C4' energy: -83.922 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -98.687 Dist. restrs. and SS energy: 17.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1335.222313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.222313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.578199 (E_RNA) where: Base-Base interactions energy: -963.998 where: short stacking energy: -379.062 Base-Backbone interact. energy: -1.168 local terms energy: -385.412081 where: bonds (distance) C4'-P energy: -66.455 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -91.832 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -115.035 Dist. restrs. and SS energy: 15.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1670.511292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.511292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.409057 (E_RNA) where: Base-Base interactions energy: -1173.003 where: short stacking energy: -465.457 Base-Backbone interact. energy: 1.178 local terms energy: -504.584115 where: bonds (distance) C4'-P energy: -96.305 bonds (distance) P-C4' energy: -93.392 flat angles C4'-P-C4' energy: -111.602 flat angles P-C4'-P energy: -69.412 tors. eta vs tors. theta energy: -133.873 Dist. restrs. and SS energy: 5.898 (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: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1695.213352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.324777 (E_RNA) where: Base-Base interactions energy: -1198.881 where: short stacking energy: -465.213 Base-Backbone interact. energy: -0.515 local terms energy: -498.928398 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -99.599 flat angles C4'-P-C4' energy: -108.706 flat angles P-C4'-P energy: -68.611 tors. eta vs tors. theta energy: -142.155 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: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1654.006688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.006688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.215296 (E_RNA) where: Base-Base interactions energy: -1153.297 where: short stacking energy: -459.606 Base-Backbone interact. energy: 0.897 local terms energy: -511.814884 where: bonds (distance) C4'-P energy: -91.820 bonds (distance) P-C4' energy: -97.069 flat angles C4'-P-C4' energy: -111.505 flat angles P-C4'-P energy: -80.276 tors. eta vs tors. theta energy: -131.145 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1680.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.359777 (E_RNA) where: Base-Base interactions energy: -1194.318 where: short stacking energy: -461.678 Base-Backbone interact. energy: -0.397 local terms energy: -492.644805 where: bonds (distance) C4'-P energy: -90.247 bonds (distance) P-C4' energy: -97.575 flat angles C4'-P-C4' energy: -100.068 flat angles P-C4'-P energy: -60.163 tors. eta vs tors. theta energy: -144.591 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1514.098338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.098338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.902166 (E_RNA) where: Base-Base interactions energy: -1086.910 where: short stacking energy: -416.272 Base-Backbone interact. energy: 4.365 local terms energy: -441.357278 where: bonds (distance) C4'-P energy: -89.239 bonds (distance) P-C4' energy: -78.657 flat angles C4'-P-C4' energy: -87.289 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -119.914 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1541.862664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.862664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.119367 (E_RNA) where: Base-Base interactions energy: -1095.927 where: short stacking energy: -424.073 Base-Backbone interact. energy: -0.183 local terms energy: -455.009201 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -91.230 flat angles C4'-P-C4' energy: -93.606 flat angles P-C4'-P energy: -62.499 tors. eta vs tors. theta energy: -137.209 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: 9 Temperature: 1.200000 Total energy: -1373.315621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.315621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.193300 (E_RNA) where: Base-Base interactions energy: -967.221 where: short stacking energy: -379.361 Base-Backbone interact. energy: 3.313 local terms energy: -426.285878 where: bonds (distance) C4'-P energy: -89.412 bonds (distance) P-C4' energy: -88.797 flat angles C4'-P-C4' energy: -80.102 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -108.383 Dist. restrs. and SS energy: 16.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1449.309099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.309099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.732721 (E_RNA) where: Base-Base interactions energy: -1041.409 where: short stacking energy: -400.785 Base-Backbone interact. energy: 2.908 local terms energy: -421.231511 where: bonds (distance) C4'-P energy: -81.175 bonds (distance) P-C4' energy: -86.546 flat angles C4'-P-C4' energy: -100.301 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -116.527 Dist. restrs. and SS energy: 10.424 (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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1370.171168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.171168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.505362 (E_RNA) where: Base-Base interactions energy: -993.348 where: short stacking energy: -373.666 Base-Backbone interact. energy: -1.475 local terms energy: -395.682607 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -90.670 flat angles P-C4'-P energy: -58.228 tors. eta vs tors. theta energy: -98.078 Dist. restrs. and SS energy: 20.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1431.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.169000 (E_RNA) where: Base-Base interactions energy: -1033.070 where: short stacking energy: -399.140 Base-Backbone interact. energy: -1.772 local terms energy: -408.326544 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -92.388 flat angles P-C4'-P energy: -64.435 tors. eta vs tors. theta energy: -117.403 Dist. restrs. and SS energy: 11.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1753.032884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.032884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.451872 (E_RNA) where: Base-Base interactions energy: -1261.781 where: short stacking energy: -490.377 Base-Backbone interact. energy: -0.271 local terms energy: -497.399580 where: bonds (distance) C4'-P energy: -90.905 bonds (distance) P-C4' energy: -86.675 flat angles C4'-P-C4' energy: -104.663 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -136.703 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1639.221975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.221975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.004465 (E_RNA) where: Base-Base interactions energy: -1168.959 where: short stacking energy: -461.889 Base-Backbone interact. energy: -0.500 local terms energy: -479.545712 where: bonds (distance) C4'-P energy: -88.702 bonds (distance) P-C4' energy: -97.232 flat angles C4'-P-C4' energy: -101.802 flat angles P-C4'-P energy: -65.986 tors. eta vs tors. theta energy: -125.823 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1727.130547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.130547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.677281 (E_RNA) where: Base-Base interactions energy: -1232.118 where: short stacking energy: -478.579 Base-Backbone interact. energy: -0.465 local terms energy: -498.093825 where: bonds (distance) C4'-P energy: -82.342 bonds (distance) P-C4' energy: -97.525 flat angles C4'-P-C4' energy: -102.789 flat angles P-C4'-P energy: -68.264 tors. eta vs tors. theta energy: -147.173 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1609.798678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.798678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.044087 (E_RNA) where: Base-Base interactions energy: -1161.335 where: short stacking energy: -455.320 Base-Backbone interact. energy: -0.001 local terms energy: -460.708436 where: bonds (distance) C4'-P energy: -85.064 bonds (distance) P-C4' energy: -84.760 flat angles C4'-P-C4' energy: -102.510 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -137.359 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1625.408036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.408036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.544299 (E_RNA) where: Base-Base interactions energy: -1156.437 where: short stacking energy: -466.724 Base-Backbone interact. energy: -0.394 local terms energy: -478.713453 where: bonds (distance) C4'-P energy: -87.387 bonds (distance) P-C4' energy: -82.975 flat angles C4'-P-C4' energy: -93.943 flat angles P-C4'-P energy: -73.300 tors. eta vs tors. theta energy: -141.108 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1489.476683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.476683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.648712 (E_RNA) where: Base-Base interactions energy: -1086.539 where: short stacking energy: -428.406 Base-Backbone interact. energy: -0.733 local terms energy: -424.376802 where: bonds (distance) C4'-P energy: -75.793 bonds (distance) P-C4' energy: -90.469 flat angles C4'-P-C4' energy: -85.263 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -115.702 Dist. restrs. and SS energy: 22.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1543.344170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.344170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.818991 (E_RNA) where: Base-Base interactions energy: -1090.817 where: short stacking energy: -448.732 Base-Backbone interact. energy: -1.391 local terms energy: -460.610647 where: bonds (distance) C4'-P energy: -77.934 bonds (distance) P-C4' energy: -84.947 flat angles C4'-P-C4' energy: -92.367 flat angles P-C4'-P energy: -74.210 tors. eta vs tors. theta energy: -131.153 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1387.526821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.526821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.734371 (E_RNA) where: Base-Base interactions energy: -1012.030 where: short stacking energy: -385.387 Base-Backbone interact. energy: 1.897 local terms energy: -392.601864 where: bonds (distance) C4'-P energy: -73.488 bonds (distance) P-C4' energy: -77.830 flat angles C4'-P-C4' energy: -82.279 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -111.736 Dist. restrs. and SS energy: 15.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1450.435218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.435218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.951808 (E_RNA) where: Base-Base interactions energy: -1021.183 where: short stacking energy: -387.352 Base-Backbone interact. energy: -0.534 local terms energy: -438.233937 where: bonds (distance) C4'-P energy: -89.693 bonds (distance) P-C4' energy: -81.784 flat angles C4'-P-C4' energy: -89.231 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -113.470 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1342.530759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.530759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.942412 (E_RNA) where: Base-Base interactions energy: -975.698 where: short stacking energy: -360.958 Base-Backbone interact. energy: -0.974 local terms energy: -382.270264 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -78.307 flat angles C4'-P-C4' energy: -76.373 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -103.973 Dist. restrs. and SS energy: 16.412 (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: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1745.319978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.319978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.106598 (E_RNA) where: Base-Base interactions energy: -1249.405 where: short stacking energy: -496.651 Base-Backbone interact. energy: -1.065 local terms energy: -504.636762 where: bonds (distance) C4'-P energy: -104.347 bonds (distance) P-C4' energy: -97.056 flat angles C4'-P-C4' energy: -95.763 flat angles P-C4'-P energy: -72.510 tors. eta vs tors. theta energy: -134.961 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1793.052114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.052114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.404143 (E_RNA) where: Base-Base interactions energy: -1255.500 where: short stacking energy: -512.365 Base-Backbone interact. energy: -0.001 local terms energy: -540.903389 where: bonds (distance) C4'-P energy: -91.119 bonds (distance) P-C4' energy: -104.831 flat angles C4'-P-C4' energy: -111.953 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -158.251 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1639.100656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.100656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.126286 (E_RNA) where: Base-Base interactions energy: -1162.033 where: short stacking energy: -468.358 Base-Backbone interact. energy: -1.065 local terms energy: -485.027914 where: bonds (distance) C4'-P energy: -85.809 bonds (distance) P-C4' energy: -89.159 flat angles C4'-P-C4' energy: -106.283 flat angles P-C4'-P energy: -75.330 tors. eta vs tors. theta energy: -128.447 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1633.682784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.682784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.914359 (E_RNA) where: Base-Base interactions energy: -1193.552 where: short stacking energy: -464.802 Base-Backbone interact. energy: -1.994 local terms energy: -446.367978 where: bonds (distance) C4'-P energy: -84.026 bonds (distance) P-C4' energy: -80.350 flat angles C4'-P-C4' energy: -101.473 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -127.322 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1646.966757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.966757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.644832 (E_RNA) where: Base-Base interactions energy: -1175.409 where: short stacking energy: -461.517 Base-Backbone interact. energy: -1.311 local terms energy: -476.925185 where: bonds (distance) C4'-P energy: -74.214 bonds (distance) P-C4' energy: -94.055 flat angles C4'-P-C4' energy: -103.086 flat angles P-C4'-P energy: -63.871 tors. eta vs tors. theta energy: -141.699 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: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1561.237474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.237474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.125380 (E_RNA) where: Base-Base interactions energy: -1118.082 where: short stacking energy: -429.851 Base-Backbone interact. energy: 0.311 local terms energy: -451.353720 where: bonds (distance) C4'-P energy: -86.524 bonds (distance) P-C4' energy: -83.964 flat angles C4'-P-C4' energy: -92.398 flat angles P-C4'-P energy: -63.923 tors. eta vs tors. theta energy: -124.545 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1497.293914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.293914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.657365 (E_RNA) where: Base-Base interactions energy: -1091.078 where: short stacking energy: -416.500 Base-Backbone interact. energy: 6.122 local terms energy: -421.701287 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -95.031 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -122.989 Dist. restrs. and SS energy: 9.363 (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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1530.735449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.735449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.809844 (E_RNA) where: Base-Base interactions energy: -1086.910 where: short stacking energy: -417.039 Base-Backbone interact. energy: 0.900 local terms energy: -454.800118 where: bonds (distance) C4'-P energy: -84.985 bonds (distance) P-C4' energy: -80.219 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -67.281 tors. eta vs tors. theta energy: -134.649 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1348.501650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.501650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.033815 (E_RNA) where: Base-Base interactions energy: -983.750 where: short stacking energy: -400.598 Base-Backbone interact. energy: -1.246 local terms energy: -378.037854 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -120.836 Dist. restrs. and SS energy: 14.532 (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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1308.753486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.753486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.116767 (E_RNA) where: Base-Base interactions energy: -950.099 where: short stacking energy: -392.668 Base-Backbone interact. energy: -0.261 local terms energy: -375.756726 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -92.613 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 17.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1821.000483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.000483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.109922 (E_RNA) where: Base-Base interactions energy: -1262.006 where: short stacking energy: -510.575 Base-Backbone interact. energy: 0.522 local terms energy: -565.625984 where: bonds (distance) C4'-P energy: -103.265 bonds (distance) P-C4' energy: -96.386 flat angles C4'-P-C4' energy: -120.089 flat angles P-C4'-P energy: -87.227 tors. eta vs tors. theta energy: -158.659 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1737.696657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.696657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.407932 (E_RNA) where: Base-Base interactions energy: -1245.076 where: short stacking energy: -498.444 Base-Backbone interact. energy: -0.463 local terms energy: -495.868306 where: bonds (distance) C4'-P energy: -85.015 bonds (distance) P-C4' energy: -91.173 flat angles C4'-P-C4' energy: -112.480 flat angles P-C4'-P energy: -69.683 tors. eta vs tors. theta energy: -137.517 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1699.635022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.635022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.999996 (E_RNA) where: Base-Base interactions energy: -1225.454 where: short stacking energy: -479.491 Base-Backbone interact. energy: 3.618 local terms energy: -481.164225 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -87.776 flat angles C4'-P-C4' energy: -104.844 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -140.985 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1619.936657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.936657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.044213 (E_RNA) where: Base-Base interactions energy: -1145.048 where: short stacking energy: -450.164 Base-Backbone interact. energy: 1.323 local terms energy: -484.319112 where: bonds (distance) C4'-P energy: -95.797 bonds (distance) P-C4' energy: -86.236 flat angles C4'-P-C4' energy: -102.313 flat angles P-C4'-P energy: -66.700 tors. eta vs tors. theta energy: -133.274 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1642.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.549204 (E_RNA) where: Base-Base interactions energy: -1183.475 where: short stacking energy: -463.362 Base-Backbone interact. energy: -0.693 local terms energy: -463.380964 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -83.161 flat angles C4'-P-C4' energy: -99.669 flat angles P-C4'-P energy: -64.481 tors. eta vs tors. theta energy: -145.136 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1565.475187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.475187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.105329 (E_RNA) where: Base-Base interactions energy: -1126.535 where: short stacking energy: -439.718 Base-Backbone interact. energy: -0.553 local terms energy: -447.017970 where: bonds (distance) C4'-P energy: -88.072 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -101.161 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -134.179 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1593.015266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.015266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.203197 (E_RNA) where: Base-Base interactions energy: -1139.749 where: short stacking energy: -433.788 Base-Backbone interact. energy: 0.446 local terms energy: -460.900544 where: bonds (distance) C4'-P energy: -83.373 bonds (distance) P-C4' energy: -89.903 flat angles C4'-P-C4' energy: -93.882 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -130.262 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1456.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.035067 (E_RNA) where: Base-Base interactions energy: -1052.743 where: short stacking energy: -386.950 Base-Backbone interact. energy: -0.575 local terms energy: -420.716911 where: bonds (distance) C4'-P energy: -83.580 bonds (distance) P-C4' energy: -82.741 flat angles C4'-P-C4' energy: -74.854 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -125.271 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1368.727991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.727991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.880226 (E_RNA) where: Base-Base interactions energy: -981.255 where: short stacking energy: -377.747 Base-Backbone interact. energy: -0.684 local terms energy: -397.941447 where: bonds (distance) C4'-P energy: -81.063 bonds (distance) P-C4' energy: -79.106 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -112.140 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1327.949900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.949900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.232047 (E_RNA) where: Base-Base interactions energy: -946.823 where: short stacking energy: -378.398 Base-Backbone interact. energy: -1.742 local terms energy: -403.667065 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -86.990 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -122.002 Dist. restrs. and SS energy: 24.282 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1829.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.464195 (E_RNA) where: Base-Base interactions energy: -1300.078 where: short stacking energy: -524.543 Base-Backbone interact. energy: 1.231 local terms energy: -532.616869 where: bonds (distance) C4'-P energy: -95.437 bonds (distance) P-C4' energy: -80.583 flat angles C4'-P-C4' energy: -118.561 flat angles P-C4'-P energy: -84.073 tors. eta vs tors. theta energy: -153.963 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1755.194769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.194769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.444021 (E_RNA) where: Base-Base interactions energy: -1266.003 where: short stacking energy: -479.853 Base-Backbone interact. energy: -0.113 local terms energy: -492.328337 where: bonds (distance) C4'-P energy: -93.363 bonds (distance) P-C4' energy: -90.626 flat angles C4'-P-C4' energy: -105.447 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -135.958 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1705.073315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.073315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.158128 (E_RNA) where: Base-Base interactions energy: -1221.992 where: short stacking energy: -475.456 Base-Backbone interact. energy: -0.221 local terms energy: -484.944881 where: bonds (distance) C4'-P energy: -89.384 bonds (distance) P-C4' energy: -90.921 flat angles C4'-P-C4' energy: -103.105 flat angles P-C4'-P energy: -67.366 tors. eta vs tors. theta energy: -134.169 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1714.343446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.343446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.472401 (E_RNA) where: Base-Base interactions energy: -1225.669 where: short stacking energy: -477.332 Base-Backbone interact. energy: -0.273 local terms energy: -492.530375 where: bonds (distance) C4'-P energy: -92.087 bonds (distance) P-C4' energy: -90.498 flat angles C4'-P-C4' energy: -96.918 flat angles P-C4'-P energy: -70.534 tors. eta vs tors. theta energy: -142.494 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1605.426331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.426331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.164523 (E_RNA) where: Base-Base interactions energy: -1148.404 where: short stacking energy: -456.117 Base-Backbone interact. energy: -1.073 local terms energy: -465.687558 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -98.829 flat angles C4'-P-C4' energy: -98.099 flat angles P-C4'-P energy: -67.813 tors. eta vs tors. theta energy: -137.449 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: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1578.010656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.010656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.243030 (E_RNA) where: Base-Base interactions energy: -1142.318 where: short stacking energy: -448.431 Base-Backbone interact. energy: -2.487 local terms energy: -445.438957 where: bonds (distance) C4'-P energy: -75.962 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -99.755 flat angles P-C4'-P energy: -59.733 tors. eta vs tors. theta energy: -132.306 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1599.485957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.485957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.385986 (E_RNA) where: Base-Base interactions energy: -1140.422 where: short stacking energy: -449.073 Base-Backbone interact. energy: -0.243 local terms energy: -464.721760 where: bonds (distance) C4'-P energy: -89.452 bonds (distance) P-C4' energy: -78.324 flat angles C4'-P-C4' energy: -97.909 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -139.120 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1438.813682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.813682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.672069 (E_RNA) where: Base-Base interactions energy: -1040.884 where: short stacking energy: -397.984 Base-Backbone interact. energy: -0.267 local terms energy: -413.520945 where: bonds (distance) C4'-P energy: -70.662 bonds (distance) P-C4' energy: -86.607 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -118.495 Dist. restrs. and SS energy: 15.858 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1485.824303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.824303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.256538 (E_RNA) where: Base-Base interactions energy: -1064.744 where: short stacking energy: -413.378 Base-Backbone interact. energy: 2.054 local terms energy: -429.566776 where: bonds (distance) C4'-P energy: -81.561 bonds (distance) P-C4' energy: -85.248 flat angles C4'-P-C4' energy: -85.661 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -129.678 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1307.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.016018 (E_RNA) where: Base-Base interactions energy: -968.685 where: short stacking energy: -373.970 Base-Backbone interact. energy: 0.689 local terms energy: -367.019794 where: bonds (distance) C4'-P energy: -70.497 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -85.601 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -112.901 Dist. restrs. and SS energy: 27.495 (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: 14 Temperature: 0.900000 Total energy: -1828.625158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.625158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.085530 (E_RNA) where: Base-Base interactions energy: -1297.432 where: short stacking energy: -515.526 Base-Backbone interact. energy: 0.176 local terms energy: -532.829756 where: bonds (distance) C4'-P energy: -100.877 bonds (distance) P-C4' energy: -91.447 flat angles C4'-P-C4' energy: -107.110 flat angles P-C4'-P energy: -78.758 tors. eta vs tors. theta energy: -154.638 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1774.795903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.795903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.555151 (E_RNA) where: Base-Base interactions energy: -1274.146 where: short stacking energy: -502.277 Base-Backbone interact. energy: 2.730 local terms energy: -506.139856 where: bonds (distance) C4'-P energy: -81.929 bonds (distance) P-C4' energy: -103.039 flat angles C4'-P-C4' energy: -108.294 flat angles P-C4'-P energy: -70.660 tors. eta vs tors. theta energy: -142.218 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1746.013890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.013890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.797576 (E_RNA) where: Base-Base interactions energy: -1238.062 where: short stacking energy: -482.580 Base-Backbone interact. energy: -0.643 local terms energy: -514.091930 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -99.553 flat angles C4'-P-C4' energy: -107.205 flat angles P-C4'-P energy: -78.746 tors. eta vs tors. theta energy: -142.117 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1687.639209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.639209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.519769 (E_RNA) where: Base-Base interactions energy: -1209.963 where: short stacking energy: -465.343 Base-Backbone interact. energy: -0.777 local terms energy: -480.780374 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -82.109 flat angles C4'-P-C4' energy: -105.497 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -142.706 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1621.596083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.596083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.579432 (E_RNA) where: Base-Base interactions energy: -1159.029 where: short stacking energy: -472.877 Base-Backbone interact. energy: -0.272 local terms energy: -477.278369 where: bonds (distance) C4'-P energy: -86.830 bonds (distance) P-C4' energy: -88.476 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -138.169 Dist. restrs. and SS energy: 14.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1529.428418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.428418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.608368 (E_RNA) where: Base-Base interactions energy: -1102.586 where: short stacking energy: -430.138 Base-Backbone interact. energy: 0.742 local terms energy: -432.763939 where: bonds (distance) C4'-P energy: -92.431 bonds (distance) P-C4' energy: -85.690 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -120.976 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1600.131940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.131940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.613845 (E_RNA) where: Base-Base interactions energy: -1145.845 where: short stacking energy: -476.871 Base-Backbone interact. energy: -0.176 local terms energy: -461.593019 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -86.117 flat angles C4'-P-C4' energy: -92.719 flat angles P-C4'-P energy: -63.685 tors. eta vs tors. theta energy: -147.392 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1447.187825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.187825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.420336 (E_RNA) where: Base-Base interactions energy: -1018.494 where: short stacking energy: -410.234 Base-Backbone interact. energy: -1.838 local terms energy: -438.088356 where: bonds (distance) C4'-P energy: -90.381 bonds (distance) P-C4' energy: -80.087 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -66.173 tors. eta vs tors. theta energy: -124.034 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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1532.844499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.844499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.283829 (E_RNA) where: Base-Base interactions energy: -1108.378 where: short stacking energy: -436.130 Base-Backbone interact. energy: 0.475 local terms energy: -432.380874 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -66.288 tors. eta vs tors. theta energy: -136.538 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1339.580804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.580804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.397802 (E_RNA) where: Base-Base interactions energy: -963.589 where: short stacking energy: -364.683 Base-Backbone interact. energy: -0.670 local terms energy: -402.139372 where: bonds (distance) C4'-P energy: -71.254 bonds (distance) P-C4' energy: -70.466 flat angles C4'-P-C4' energy: -88.473 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -116.439 Dist. restrs. and SS energy: 26.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1838.486083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.486083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.829788 (E_RNA) where: Base-Base interactions energy: -1294.065 where: short stacking energy: -518.188 Base-Backbone interact. energy: -1.370 local terms energy: -545.394759 where: bonds (distance) C4'-P energy: -94.217 bonds (distance) P-C4' energy: -96.178 flat angles C4'-P-C4' energy: -113.207 flat angles P-C4'-P energy: -87.658 tors. eta vs tors. theta energy: -154.135 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1787.365150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.365150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.153744 (E_RNA) where: Base-Base interactions energy: -1271.701 where: short stacking energy: -504.668 Base-Backbone interact. energy: -0.073 local terms energy: -519.380010 where: bonds (distance) C4'-P energy: -95.553 bonds (distance) P-C4' energy: -102.171 flat angles C4'-P-C4' energy: -98.346 flat angles P-C4'-P energy: -74.678 tors. eta vs tors. theta energy: -148.632 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1770.438364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.438364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.854442 (E_RNA) where: Base-Base interactions energy: -1268.084 where: short stacking energy: -501.773 Base-Backbone interact. energy: -1.044 local terms energy: -506.726661 where: bonds (distance) C4'-P energy: -88.194 bonds (distance) P-C4' energy: -88.322 flat angles C4'-P-C4' energy: -112.154 flat angles P-C4'-P energy: -67.562 tors. eta vs tors. theta energy: -150.496 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1694.042394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.042394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.226795 (E_RNA) where: Base-Base interactions energy: -1198.863 where: short stacking energy: -479.356 Base-Backbone interact. energy: -1.648 local terms energy: -496.716218 where: bonds (distance) C4'-P energy: -92.828 bonds (distance) P-C4' energy: -91.096 flat angles C4'-P-C4' energy: -94.807 flat angles P-C4'-P energy: -67.801 tors. eta vs tors. theta energy: -150.184 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1684.508226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.508226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.289490 (E_RNA) where: Base-Base interactions energy: -1215.734 where: short stacking energy: -481.782 Base-Backbone interact. energy: -0.026 local terms energy: -470.530013 where: bonds (distance) C4'-P energy: -74.579 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -101.774 flat angles P-C4'-P energy: -74.892 tors. eta vs tors. theta energy: -145.935 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1641.132160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.132160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.185885 (E_RNA) where: Base-Base interactions energy: -1177.421 where: short stacking energy: -486.973 Base-Backbone interact. energy: -0.813 local terms energy: -475.951092 where: bonds (distance) C4'-P energy: -79.778 bonds (distance) P-C4' energy: -75.149 flat angles C4'-P-C4' energy: -100.315 flat angles P-C4'-P energy: -69.027 tors. eta vs tors. theta energy: -151.683 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1526.195978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.195978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.451988 (E_RNA) where: Base-Base interactions energy: -1093.266 where: short stacking energy: -418.902 Base-Backbone interact. energy: -0.764 local terms energy: -441.421753 where: bonds (distance) C4'-P energy: -76.146 bonds (distance) P-C4' energy: -84.777 flat angles C4'-P-C4' energy: -98.710 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -127.588 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1561.078895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.078895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.396080 (E_RNA) where: Base-Base interactions energy: -1134.372 where: short stacking energy: -465.919 Base-Backbone interact. energy: 0.758 local terms energy: -438.781981 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -94.069 flat angles P-C4'-P energy: -57.845 tors. eta vs tors. theta energy: -147.319 Dist. restrs. and SS energy: 11.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1483.071610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.545794 (E_RNA) where: Base-Base interactions energy: -1078.808 where: short stacking energy: -399.200 Base-Backbone interact. energy: 2.810 local terms energy: -422.548707 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -90.382 flat angles C4'-P-C4' energy: -86.250 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -123.738 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1336.632658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.632658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.163774 (E_RNA) where: Base-Base interactions energy: -983.734 where: short stacking energy: -363.752 Base-Backbone interact. energy: 11.582 local terms energy: -392.011556 where: bonds (distance) C4'-P energy: -71.027 bonds (distance) P-C4' energy: -85.430 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -113.277 Dist. restrs. and SS energy: 27.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1841.349637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.349637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.524678 (E_RNA) where: Base-Base interactions energy: -1307.976 where: short stacking energy: -525.783 Base-Backbone interact. energy: 1.643 local terms energy: -539.190887 where: bonds (distance) C4'-P energy: -100.743 bonds (distance) P-C4' energy: -97.347 flat angles C4'-P-C4' energy: -113.963 flat angles P-C4'-P energy: -77.911 tors. eta vs tors. theta energy: -149.227 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1822.971683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.971683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.495540 (E_RNA) where: Base-Base interactions energy: -1281.072 where: short stacking energy: -530.095 Base-Backbone interact. energy: -0.143 local terms energy: -545.279914 where: bonds (distance) C4'-P energy: -93.093 bonds (distance) P-C4' energy: -100.467 flat angles C4'-P-C4' energy: -111.350 flat angles P-C4'-P energy: -83.640 tors. eta vs tors. theta energy: -156.730 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1777.982270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.982270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.239896 (E_RNA) where: Base-Base interactions energy: -1269.110 where: short stacking energy: -492.349 Base-Backbone interact. energy: 0.929 local terms energy: -513.058539 where: bonds (distance) C4'-P energy: -94.111 bonds (distance) P-C4' energy: -100.229 flat angles C4'-P-C4' energy: -100.413 flat angles P-C4'-P energy: -72.256 tors. eta vs tors. theta energy: -146.051 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1709.938068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.938068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.520255 (E_RNA) where: Base-Base interactions energy: -1199.188 where: short stacking energy: -474.317 Base-Backbone interact. energy: -0.551 local terms energy: -514.781245 where: bonds (distance) C4'-P energy: -89.587 bonds (distance) P-C4' energy: -96.518 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -76.484 tors. eta vs tors. theta energy: -149.157 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1704.775367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.775367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.145868 (E_RNA) where: Base-Base interactions energy: -1238.142 where: short stacking energy: -483.048 Base-Backbone interact. energy: -0.372 local terms energy: -467.631512 where: bonds (distance) C4'-P energy: -85.784 bonds (distance) P-C4' energy: -81.150 flat angles C4'-P-C4' energy: -91.878 flat angles P-C4'-P energy: -68.021 tors. eta vs tors. theta energy: -140.798 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1661.175864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.175864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.414941 (E_RNA) where: Base-Base interactions energy: -1187.645 where: short stacking energy: -470.434 Base-Backbone interact. energy: 0.466 local terms energy: -479.236275 where: bonds (distance) C4'-P energy: -80.536 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -110.567 flat angles P-C4'-P energy: -70.244 tors. eta vs tors. theta energy: -144.342 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1590.081682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.081682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.229873 (E_RNA) where: Base-Base interactions energy: -1133.093 where: short stacking energy: -432.799 Base-Backbone interact. energy: 1.235 local terms energy: -461.371812 where: bonds (distance) C4'-P energy: -87.202 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -96.957 flat angles P-C4'-P energy: -70.558 tors. eta vs tors. theta energy: -128.250 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1484.141797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.141797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.024933 (E_RNA) where: Base-Base interactions energy: -1082.856 where: short stacking energy: -424.454 Base-Backbone interact. energy: -0.567 local terms energy: -411.601848 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -81.509 flat angles C4'-P-C4' energy: -94.852 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -117.456 Dist. restrs. and SS energy: 10.883 (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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1473.251625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.251625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.066978 (E_RNA) where: Base-Base interactions energy: -1078.640 where: short stacking energy: -427.891 Base-Backbone interact. energy: -1.117 local terms energy: -404.309777 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -86.746 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -123.643 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1332.008356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.008356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.541947 (E_RNA) where: Base-Base interactions energy: -969.478 where: short stacking energy: -393.217 Base-Backbone interact. energy: 0.404 local terms energy: -394.467905 where: bonds (distance) C4'-P energy: -66.760 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -97.252 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -122.220 Dist. restrs. and SS energy: 31.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1843.436717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.436717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.346783 (E_RNA) where: Base-Base interactions energy: -1304.101 where: short stacking energy: -519.318 Base-Backbone interact. energy: -0.975 local terms energy: -541.270641 where: bonds (distance) C4'-P energy: -95.962 bonds (distance) P-C4' energy: -97.681 flat angles C4'-P-C4' energy: -118.330 flat angles P-C4'-P energy: -77.539 tors. eta vs tors. theta energy: -151.758 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1800.339492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.339492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.619696 (E_RNA) where: Base-Base interactions energy: -1297.931 where: short stacking energy: -528.110 Base-Backbone interact. energy: 0.040 local terms energy: -504.728281 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -82.743 flat angles C4'-P-C4' energy: -108.283 flat angles P-C4'-P energy: -77.381 tors. eta vs tors. theta energy: -154.511 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1766.556524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.556524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.354927 (E_RNA) where: Base-Base interactions energy: -1271.764 where: short stacking energy: -498.008 Base-Backbone interact. energy: -0.360 local terms energy: -498.231028 where: bonds (distance) C4'-P energy: -78.479 bonds (distance) P-C4' energy: -87.419 flat angles C4'-P-C4' energy: -108.182 flat angles P-C4'-P energy: -73.450 tors. eta vs tors. theta energy: -150.700 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1791.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.871781 (E_RNA) where: Base-Base interactions energy: -1278.400 where: short stacking energy: -508.521 Base-Backbone interact. energy: -0.203 local terms energy: -515.268882 where: bonds (distance) C4'-P energy: -84.511 bonds (distance) P-C4' energy: -94.447 flat angles C4'-P-C4' energy: -96.272 flat angles P-C4'-P energy: -83.498 tors. eta vs tors. theta energy: -156.541 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1702.802026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.802026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.877689 (E_RNA) where: Base-Base interactions energy: -1233.484 where: short stacking energy: -482.869 Base-Backbone interact. energy: -0.553 local terms energy: -470.841392 where: bonds (distance) C4'-P energy: -97.872 bonds (distance) P-C4' energy: -72.946 flat angles C4'-P-C4' energy: -99.537 flat angles P-C4'-P energy: -57.241 tors. eta vs tors. theta energy: -143.244 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1670.476355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.476355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.417135 (E_RNA) where: Base-Base interactions energy: -1195.812 where: short stacking energy: -457.425 Base-Backbone interact. energy: 1.998 local terms energy: -479.602980 where: bonds (distance) C4'-P energy: -75.832 bonds (distance) P-C4' energy: -105.039 flat angles C4'-P-C4' energy: -87.392 flat angles P-C4'-P energy: -74.097 tors. eta vs tors. theta energy: -137.243 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1599.355168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.355168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.939808 (E_RNA) where: Base-Base interactions energy: -1148.138 where: short stacking energy: -451.625 Base-Backbone interact. energy: -0.671 local terms energy: -454.130927 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -83.574 flat angles C4'-P-C4' energy: -88.680 flat angles P-C4'-P energy: -66.590 tors. eta vs tors. theta energy: -137.746 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1534.202773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.202773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.670127 (E_RNA) where: Base-Base interactions energy: -1123.661 where: short stacking energy: -426.417 Base-Backbone interact. energy: -0.864 local terms energy: -415.145003 where: bonds (distance) C4'-P energy: -74.494 bonds (distance) P-C4' energy: -83.171 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -126.141 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1485.918653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.918653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.100107 (E_RNA) where: Base-Base interactions energy: -1067.461 where: short stacking energy: -421.152 Base-Backbone interact. energy: -2.514 local terms energy: -433.125136 where: bonds (distance) C4'-P energy: -86.402 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -92.413 flat angles P-C4'-P energy: -58.588 tors. eta vs tors. theta energy: -124.074 Dist. restrs. and SS energy: 17.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1319.773809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.773809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.231041 (E_RNA) where: Base-Base interactions energy: -957.049 where: short stacking energy: -379.464 Base-Backbone interact. energy: -0.234 local terms energy: -383.947621 where: bonds (distance) C4'-P energy: -62.913 bonds (distance) P-C4' energy: -89.815 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -109.772 Dist. restrs. and SS energy: 21.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1848.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.085068 (E_RNA) where: Base-Base interactions energy: -1296.382 where: short stacking energy: -521.200 Base-Backbone interact. energy: -0.056 local terms energy: -555.646878 where: bonds (distance) C4'-P energy: -102.287 bonds (distance) P-C4' energy: -106.028 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -71.758 tors. eta vs tors. theta energy: -162.742 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1807.050166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.050166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.092168 (E_RNA) where: Base-Base interactions energy: -1292.375 where: short stacking energy: -499.313 Base-Backbone interact. energy: 6.734 local terms energy: -524.451004 where: bonds (distance) C4'-P energy: -100.696 bonds (distance) P-C4' energy: -90.898 flat angles C4'-P-C4' energy: -108.128 flat angles P-C4'-P energy: -81.678 tors. eta vs tors. theta energy: -143.051 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1816.351043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.351043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.172452 (E_RNA) where: Base-Base interactions energy: -1308.669 where: short stacking energy: -521.280 Base-Backbone interact. energy: 1.154 local terms energy: -509.656749 where: bonds (distance) C4'-P energy: -88.931 bonds (distance) P-C4' energy: -86.658 flat angles C4'-P-C4' energy: -99.109 flat angles P-C4'-P energy: -80.623 tors. eta vs tors. theta energy: -154.336 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1716.637574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.637574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.025147 (E_RNA) where: Base-Base interactions energy: -1234.771 where: short stacking energy: -478.478 Base-Backbone interact. energy: 0.300 local terms energy: -485.554006 where: bonds (distance) C4'-P energy: -83.311 bonds (distance) P-C4' energy: -84.441 flat angles C4'-P-C4' energy: -111.337 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -141.363 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1693.102926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.102926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.740891 (E_RNA) where: Base-Base interactions energy: -1209.344 where: short stacking energy: -472.559 Base-Backbone interact. energy: -0.805 local terms energy: -486.591753 where: bonds (distance) C4'-P energy: -86.368 bonds (distance) P-C4' energy: -95.432 flat angles C4'-P-C4' energy: -101.691 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -139.737 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1677.019083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.019083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.097014 (E_RNA) where: Base-Base interactions energy: -1184.489 where: short stacking energy: -472.727 Base-Backbone interact. energy: -1.442 local terms energy: -499.165938 where: bonds (distance) C4'-P energy: -89.236 bonds (distance) P-C4' energy: -90.937 flat angles C4'-P-C4' energy: -102.850 flat angles P-C4'-P energy: -72.711 tors. eta vs tors. theta energy: -143.432 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1606.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.101212 (E_RNA) where: Base-Base interactions energy: -1145.599 where: short stacking energy: -457.645 Base-Backbone interact. energy: -1.219 local terms energy: -465.283359 where: bonds (distance) C4'-P energy: -95.885 bonds (distance) P-C4' energy: -71.690 flat angles C4'-P-C4' energy: -95.223 flat angles P-C4'-P energy: -58.215 tors. eta vs tors. theta energy: -144.271 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1537.303480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.303480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.665127 (E_RNA) where: Base-Base interactions energy: -1081.900 where: short stacking energy: -424.135 Base-Backbone interact. energy: -0.561 local terms energy: -466.203790 where: bonds (distance) C4'-P energy: -81.054 bonds (distance) P-C4' energy: -90.380 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -68.194 tors. eta vs tors. theta energy: -136.304 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1475.040944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.040944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.112967 (E_RNA) where: Base-Base interactions energy: -1080.806 where: short stacking energy: -427.479 Base-Backbone interact. energy: 1.015 local terms energy: -417.321815 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -83.368 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -57.695 tors. eta vs tors. theta energy: -125.015 Dist. restrs. and SS energy: 22.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1369.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.860133 (E_RNA) where: Base-Base interactions energy: -982.450 where: short stacking energy: -373.987 Base-Backbone interact. energy: 0.927 local terms energy: -402.336345 where: bonds (distance) C4'-P energy: -63.260 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -95.580 flat angles P-C4'-P energy: -63.354 tors. eta vs tors. theta energy: -112.714 Dist. restrs. and SS energy: 14.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1851.816089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.816089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.768105 (E_RNA) where: Base-Base interactions energy: -1300.530 where: short stacking energy: -523.311 Base-Backbone interact. energy: -1.600 local terms energy: -552.637955 where: bonds (distance) C4'-P energy: -106.552 bonds (distance) P-C4' energy: -94.883 flat angles C4'-P-C4' energy: -109.913 flat angles P-C4'-P energy: -83.444 tors. eta vs tors. theta energy: -157.846 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1815.001426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.001426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.931752 (E_RNA) where: Base-Base interactions energy: -1283.035 where: short stacking energy: -517.521 Base-Backbone interact. energy: 0.302 local terms energy: -535.199148 where: bonds (distance) C4'-P energy: -103.321 bonds (distance) P-C4' energy: -99.652 flat angles C4'-P-C4' energy: -105.823 flat angles P-C4'-P energy: -80.823 tors. eta vs tors. theta energy: -145.579 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: 19 Temperature: 1.000000 Total energy: -1831.055162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.055162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.566223 (E_RNA) where: Base-Base interactions energy: -1292.299 where: short stacking energy: -509.113 Base-Backbone interact. energy: -0.839 local terms energy: -539.428235 where: bonds (distance) C4'-P energy: -88.505 bonds (distance) P-C4' energy: -103.627 flat angles C4'-P-C4' energy: -108.963 flat angles P-C4'-P energy: -82.071 tors. eta vs tors. theta energy: -156.262 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1724.682296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.682296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.353056 (E_RNA) where: Base-Base interactions energy: -1223.770 where: short stacking energy: -479.655 Base-Backbone interact. energy: -1.651 local terms energy: -501.932290 where: bonds (distance) C4'-P energy: -87.763 bonds (distance) P-C4' energy: -88.445 flat angles C4'-P-C4' energy: -101.908 flat angles P-C4'-P energy: -71.199 tors. eta vs tors. theta energy: -152.617 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1703.166970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.166970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.272513 (E_RNA) where: Base-Base interactions energy: -1209.696 where: short stacking energy: -475.447 Base-Backbone interact. energy: -1.335 local terms energy: -499.241233 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -86.512 flat angles C4'-P-C4' energy: -109.799 flat angles P-C4'-P energy: -68.403 tors. eta vs tors. theta energy: -140.937 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1655.368986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.368986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.905017 (E_RNA) where: Base-Base interactions energy: -1192.223 where: short stacking energy: -483.710 Base-Backbone interact. energy: -0.523 local terms energy: -473.158495 where: bonds (distance) C4'-P energy: -82.006 bonds (distance) P-C4' energy: -74.956 flat angles C4'-P-C4' energy: -107.208 flat angles P-C4'-P energy: -64.066 tors. eta vs tors. theta energy: -144.922 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1626.416291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.416291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.111854 (E_RNA) where: Base-Base interactions energy: -1160.590 where: short stacking energy: -451.845 Base-Backbone interact. energy: -0.475 local terms energy: -474.046848 where: bonds (distance) C4'-P energy: -80.324 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -95.491 flat angles P-C4'-P energy: -68.861 tors. eta vs tors. theta energy: -143.432 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1533.175292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.175292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.184159 (E_RNA) where: Base-Base interactions energy: -1095.684 where: short stacking energy: -424.232 Base-Backbone interact. energy: -1.065 local terms energy: -451.434662 where: bonds (distance) C4'-P energy: -85.211 bonds (distance) P-C4' energy: -81.135 flat angles C4'-P-C4' energy: -92.575 flat angles P-C4'-P energy: -60.591 tors. eta vs tors. theta energy: -131.923 Dist. restrs. and SS energy: 15.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1481.104836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.104836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.302053 (E_RNA) where: Base-Base interactions energy: -1063.845 where: short stacking energy: -409.497 Base-Backbone interact. energy: -1.527 local terms energy: -425.930099 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -78.748 flat angles C4'-P-C4' energy: -94.254 flat angles P-C4'-P energy: -64.991 tors. eta vs tors. theta energy: -132.436 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1406.315388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.315388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.502945 (E_RNA) where: Base-Base interactions energy: -1023.867 where: short stacking energy: -386.192 Base-Backbone interact. energy: 1.751 local terms energy: -400.387812 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -71.131 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -117.620 Dist. restrs. and SS energy: 16.188 (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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1847.747167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.747167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.807247 (E_RNA) where: Base-Base interactions energy: -1304.694 where: short stacking energy: -524.482 Base-Backbone interact. energy: -0.293 local terms energy: -545.820696 where: bonds (distance) C4'-P energy: -99.078 bonds (distance) P-C4' energy: -93.904 flat angles C4'-P-C4' energy: -116.384 flat angles P-C4'-P energy: -83.652 tors. eta vs tors. theta energy: -152.802 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1823.364761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.634508 (E_RNA) where: Base-Base interactions energy: -1309.255 where: short stacking energy: -530.810 Base-Backbone interact. energy: -0.226 local terms energy: -516.153155 where: bonds (distance) C4'-P energy: -84.411 bonds (distance) P-C4' energy: -88.285 flat angles C4'-P-C4' energy: -110.728 flat angles P-C4'-P energy: -82.836 tors. eta vs tors. theta energy: -149.895 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: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1837.755083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.755083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.941367 (E_RNA) where: Base-Base interactions energy: -1313.442 where: short stacking energy: -535.681 Base-Backbone interact. energy: -0.483 local terms energy: -525.016884 where: bonds (distance) C4'-P energy: -94.383 bonds (distance) P-C4' energy: -85.404 flat angles C4'-P-C4' energy: -112.529 flat angles P-C4'-P energy: -80.102 tors. eta vs tors. theta energy: -152.599 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1732.195565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.195565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.184443 (E_RNA) where: Base-Base interactions energy: -1235.276 where: short stacking energy: -491.211 Base-Backbone interact. energy: -0.281 local terms energy: -499.627466 where: bonds (distance) C4'-P energy: -95.053 bonds (distance) P-C4' energy: -82.783 flat angles C4'-P-C4' energy: -97.052 flat angles P-C4'-P energy: -72.741 tors. eta vs tors. theta energy: -151.998 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1736.636830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.636830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.786510 (E_RNA) where: Base-Base interactions energy: -1259.924 where: short stacking energy: -500.165 Base-Backbone interact. energy: -0.499 local terms energy: -479.364299 where: bonds (distance) C4'-P energy: -74.849 bonds (distance) P-C4' energy: -74.498 flat angles C4'-P-C4' energy: -114.051 flat angles P-C4'-P energy: -67.716 tors. eta vs tors. theta energy: -148.250 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1662.737043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.737043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.785262 (E_RNA) where: Base-Base interactions energy: -1208.362 where: short stacking energy: -486.692 Base-Backbone interact. energy: -1.094 local terms energy: -462.329320 where: bonds (distance) C4'-P energy: -81.407 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -95.936 flat angles P-C4'-P energy: -57.466 tors. eta vs tors. theta energy: -153.321 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1572.380591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.380591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.775130 (E_RNA) where: Base-Base interactions energy: -1152.421 where: short stacking energy: -451.718 Base-Backbone interact. energy: -0.798 local terms energy: -430.556263 where: bonds (distance) C4'-P energy: -88.137 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -101.701 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -130.685 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1561.813069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.813069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.765394 (E_RNA) where: Base-Base interactions energy: -1120.674 where: short stacking energy: -437.716 Base-Backbone interact. energy: 1.727 local terms energy: -449.818529 where: bonds (distance) C4'-P energy: -76.473 bonds (distance) P-C4' energy: -83.379 flat angles C4'-P-C4' energy: -94.525 flat angles P-C4'-P energy: -62.302 tors. eta vs tors. theta energy: -133.140 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1503.773207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.773207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.298771 (E_RNA) where: Base-Base interactions energy: -1090.348 where: short stacking energy: -446.078 Base-Backbone interact. energy: 0.741 local terms energy: -425.692481 where: bonds (distance) C4'-P energy: -82.291 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -102.245 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -134.079 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: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1456.751007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.816441 (E_RNA) where: Base-Base interactions energy: -1045.600 where: short stacking energy: -391.383 Base-Backbone interact. energy: 0.775 local terms energy: -419.991843 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -86.858 flat angles P-C4'-P energy: -66.729 tors. eta vs tors. theta energy: -125.967 Dist. restrs. and SS energy: 8.065 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1840.506129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.506129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.190103 (E_RNA) where: Base-Base interactions energy: -1306.784 where: short stacking energy: -530.361 Base-Backbone interact. energy: -0.159 local terms energy: -537.246438 where: bonds (distance) C4'-P energy: -97.625 bonds (distance) P-C4' energy: -99.647 flat angles C4'-P-C4' energy: -112.854 flat angles P-C4'-P energy: -77.033 tors. eta vs tors. theta energy: -150.088 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1864.503348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.503348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.712846 (E_RNA) where: Base-Base interactions energy: -1322.336 where: short stacking energy: -535.350 Base-Backbone interact. energy: 0.529 local terms energy: -543.905937 where: bonds (distance) C4'-P energy: -93.434 bonds (distance) P-C4' energy: -94.968 flat angles C4'-P-C4' energy: -105.512 flat angles P-C4'-P energy: -86.053 tors. eta vs tors. theta energy: -163.939 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1800.941768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.941768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.875173 (E_RNA) where: Base-Base interactions energy: -1299.513 where: short stacking energy: -518.373 Base-Backbone interact. energy: -0.095 local terms energy: -505.267056 where: bonds (distance) C4'-P energy: -92.687 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -109.608 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -150.344 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1756.848564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.848564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.659000 (E_RNA) where: Base-Base interactions energy: -1251.862 where: short stacking energy: -494.496 Base-Backbone interact. energy: -1.882 local terms energy: -509.914732 where: bonds (distance) C4'-P energy: -80.353 bonds (distance) P-C4' energy: -95.416 flat angles C4'-P-C4' energy: -106.715 flat angles P-C4'-P energy: -82.357 tors. eta vs tors. theta energy: -145.074 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1750.514728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.514728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.025211 (E_RNA) where: Base-Base interactions energy: -1277.305 where: short stacking energy: -506.775 Base-Backbone interact. energy: -1.302 local terms energy: -473.418044 where: bonds (distance) C4'-P energy: -82.365 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -98.359 flat angles P-C4'-P energy: -74.737 tors. eta vs tors. theta energy: -153.867 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1638.620764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.620764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.788285 (E_RNA) where: Base-Base interactions energy: -1172.133 where: short stacking energy: -458.530 Base-Backbone interact. energy: 1.258 local terms energy: -473.914137 where: bonds (distance) C4'-P energy: -85.659 bonds (distance) P-C4' energy: -84.998 flat angles C4'-P-C4' energy: -103.713 flat angles P-C4'-P energy: -55.175 tors. eta vs tors. theta energy: -144.369 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1585.154092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.154092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.094553 (E_RNA) where: Base-Base interactions energy: -1143.484 where: short stacking energy: -455.194 Base-Backbone interact. energy: -1.120 local terms energy: -454.490826 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -104.936 flat angles P-C4'-P energy: -61.373 tors. eta vs tors. theta energy: -130.566 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1598.091102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.091102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.117699 (E_RNA) where: Base-Base interactions energy: -1150.335 where: short stacking energy: -455.562 Base-Backbone interact. energy: -1.366 local terms energy: -452.416833 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -78.413 flat angles C4'-P-C4' energy: -96.302 flat angles P-C4'-P energy: -70.579 tors. eta vs tors. theta energy: -130.179 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1518.341548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.341548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.996859 (E_RNA) where: Base-Base interactions energy: -1099.212 where: short stacking energy: -425.429 Base-Backbone interact. energy: 0.886 local terms energy: -430.671283 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -78.565 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -127.760 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1470.283672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.283672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.253000 (E_RNA) where: Base-Base interactions energy: -1070.818 where: short stacking energy: -421.045 Base-Backbone interact. energy: 3.129 local terms energy: -412.564240 where: bonds (distance) C4'-P energy: -78.227 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -86.800 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -122.947 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1916.900954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.900954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.703447 (E_RNA) where: Base-Base interactions energy: -1379.612 where: short stacking energy: -554.990 Base-Backbone interact. energy: -0.646 local terms energy: -537.445364 where: bonds (distance) C4'-P energy: -99.028 bonds (distance) P-C4' energy: -103.024 flat angles C4'-P-C4' energy: -101.013 flat angles P-C4'-P energy: -65.848 tors. eta vs tors. theta energy: -168.532 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1810.004680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.004680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.214940 (E_RNA) where: Base-Base interactions energy: -1291.012 where: short stacking energy: -511.900 Base-Backbone interact. energy: -0.617 local terms energy: -520.585679 where: bonds (distance) C4'-P energy: -89.164 bonds (distance) P-C4' energy: -95.895 flat angles C4'-P-C4' energy: -110.305 flat angles P-C4'-P energy: -72.530 tors. eta vs tors. theta energy: -152.692 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1767.305134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.305134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.193766 (E_RNA) where: Base-Base interactions energy: -1265.862 where: short stacking energy: -497.688 Base-Backbone interact. energy: -0.917 local terms energy: -505.415321 where: bonds (distance) C4'-P energy: -89.735 bonds (distance) P-C4' energy: -102.516 flat angles C4'-P-C4' energy: -111.331 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -138.050 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1749.363589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.363589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.965693 (E_RNA) where: Base-Base interactions energy: -1245.167 where: short stacking energy: -481.959 Base-Backbone interact. energy: -2.990 local terms energy: -505.808758 where: bonds (distance) C4'-P energy: -87.942 bonds (distance) P-C4' energy: -97.962 flat angles C4'-P-C4' energy: -103.716 flat angles P-C4'-P energy: -71.984 tors. eta vs tors. theta energy: -144.205 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1766.139367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.139367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.627261 (E_RNA) where: Base-Base interactions energy: -1272.095 where: short stacking energy: -489.457 Base-Backbone interact. energy: -0.311 local terms energy: -495.220888 where: bonds (distance) C4'-P energy: -91.171 bonds (distance) P-C4' energy: -76.492 flat angles C4'-P-C4' energy: -100.118 flat angles P-C4'-P energy: -78.842 tors. eta vs tors. theta energy: -148.598 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1650.641605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.641605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.312399 (E_RNA) where: Base-Base interactions energy: -1177.571 where: short stacking energy: -458.964 Base-Backbone interact. energy: 0.779 local terms energy: -477.520017 where: bonds (distance) C4'-P energy: -90.240 bonds (distance) P-C4' energy: -87.748 flat angles C4'-P-C4' energy: -99.673 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -136.435 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1587.131748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.131748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.461122 (E_RNA) where: Base-Base interactions energy: -1116.558 where: short stacking energy: -457.706 Base-Backbone interact. energy: -1.767 local terms energy: -477.135902 where: bonds (distance) C4'-P energy: -86.889 bonds (distance) P-C4' energy: -78.333 flat angles C4'-P-C4' energy: -103.848 flat angles P-C4'-P energy: -70.523 tors. eta vs tors. theta energy: -137.543 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1588.731118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.731118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.885728 (E_RNA) where: Base-Base interactions energy: -1145.237 where: short stacking energy: -451.895 Base-Backbone interact. energy: -1.085 local terms energy: -453.563576 where: bonds (distance) C4'-P energy: -82.796 bonds (distance) P-C4' energy: -85.210 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -62.638 tors. eta vs tors. theta energy: -135.150 Dist. restrs. and SS energy: 11.155 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1488.396843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.396843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.895852 (E_RNA) where: Base-Base interactions energy: -1080.498 where: short stacking energy: -410.461 Base-Backbone interact. energy: -2.095 local terms energy: -418.303361 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -134.595 Dist. restrs. and SS energy: 12.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1446.876142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.876142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.096390 (E_RNA) where: Base-Base interactions energy: -1062.924 where: short stacking energy: -409.904 Base-Backbone interact. energy: -1.678 local terms energy: -393.494146 where: bonds (distance) C4'-P energy: -70.247 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -84.607 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -114.738 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1905.265646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.265646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.999139 (E_RNA) where: Base-Base interactions energy: -1355.152 where: short stacking energy: -545.655 Base-Backbone interact. energy: -0.049 local terms energy: -550.797458 where: bonds (distance) C4'-P energy: -101.513 bonds (distance) P-C4' energy: -87.304 flat angles C4'-P-C4' energy: -112.854 flat angles P-C4'-P energy: -81.072 tors. eta vs tors. theta energy: -168.054 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1801.408322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.408322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.883507 (E_RNA) where: Base-Base interactions energy: -1276.749 where: short stacking energy: -505.437 Base-Backbone interact. energy: 1.736 local terms energy: -528.870629 where: bonds (distance) C4'-P energy: -86.879 bonds (distance) P-C4' energy: -109.367 flat angles C4'-P-C4' energy: -109.993 flat angles P-C4'-P energy: -78.868 tors. eta vs tors. theta energy: -143.763 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1771.171012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.171012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.951419 (E_RNA) where: Base-Base interactions energy: -1273.530 where: short stacking energy: -503.328 Base-Backbone interact. energy: -0.225 local terms energy: -500.196677 where: bonds (distance) C4'-P energy: -98.781 bonds (distance) P-C4' energy: -78.953 flat angles C4'-P-C4' energy: -101.716 flat angles P-C4'-P energy: -74.515 tors. eta vs tors. theta energy: -146.231 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1762.316541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.316541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.988399 (E_RNA) where: Base-Base interactions energy: -1276.818 where: short stacking energy: -498.382 Base-Backbone interact. energy: 1.652 local terms energy: -490.821743 where: bonds (distance) C4'-P energy: -82.839 bonds (distance) P-C4' energy: -88.759 flat angles C4'-P-C4' energy: -103.248 flat angles P-C4'-P energy: -69.157 tors. eta vs tors. theta energy: -146.819 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: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1794.997430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.997430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.197103 (E_RNA) where: Base-Base interactions energy: -1280.908 where: short stacking energy: -517.723 Base-Backbone interact. energy: 0.018 local terms energy: -515.306538 where: bonds (distance) C4'-P energy: -91.732 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -107.447 flat angles P-C4'-P energy: -79.413 tors. eta vs tors. theta energy: -158.171 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1656.949501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.949501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.198443 (E_RNA) where: Base-Base interactions energy: -1186.709 where: short stacking energy: -480.769 Base-Backbone interact. energy: 2.764 local terms energy: -480.253487 where: bonds (distance) C4'-P energy: -76.969 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -111.093 flat angles P-C4'-P energy: -65.037 tors. eta vs tors. theta energy: -145.648 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1597.775867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.775867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.733671 (E_RNA) where: Base-Base interactions energy: -1132.208 where: short stacking energy: -441.627 Base-Backbone interact. energy: -0.650 local terms energy: -480.875163 where: bonds (distance) C4'-P energy: -77.119 bonds (distance) P-C4' energy: -105.359 flat angles C4'-P-C4' energy: -102.015 flat angles P-C4'-P energy: -64.626 tors. eta vs tors. theta energy: -131.757 Dist. restrs. and SS energy: 15.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1652.698080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.698080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.616179 (E_RNA) where: Base-Base interactions energy: -1205.373 where: short stacking energy: -490.268 Base-Backbone interact. energy: -1.124 local terms energy: -459.119302 where: bonds (distance) C4'-P energy: -78.495 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -95.036 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -154.488 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1507.678556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.678556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.910408 (E_RNA) where: Base-Base interactions energy: -1092.935 where: short stacking energy: -437.347 Base-Backbone interact. energy: -0.230 local terms energy: -428.745690 where: bonds (distance) C4'-P energy: -70.588 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -86.943 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -127.167 Dist. restrs. and SS energy: 14.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1456.702610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.702610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.129793 (E_RNA) where: Base-Base interactions energy: -1060.288 where: short stacking energy: -409.655 Base-Backbone interact. energy: -0.808 local terms energy: -407.033793 where: bonds (distance) C4'-P energy: -81.329 bonds (distance) P-C4' energy: -75.384 flat angles C4'-P-C4' energy: -79.554 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -123.814 Dist. restrs. and SS energy: 11.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1916.485920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.485920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.489609 (E_RNA) where: Base-Base interactions energy: -1382.088 where: short stacking energy: -576.899 Base-Backbone interact. energy: -1.054 local terms energy: -534.347282 where: bonds (distance) C4'-P energy: -91.088 bonds (distance) P-C4' energy: -95.196 flat angles C4'-P-C4' energy: -110.475 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -173.423 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1820.449198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.449198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.908655 (E_RNA) where: Base-Base interactions energy: -1286.082 where: short stacking energy: -515.056 Base-Backbone interact. energy: 0.147 local terms energy: -539.973645 where: bonds (distance) C4'-P energy: -96.559 bonds (distance) P-C4' energy: -101.929 flat angles C4'-P-C4' energy: -111.261 flat angles P-C4'-P energy: -78.357 tors. eta vs tors. theta energy: -151.867 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1759.509564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.509564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.055895 (E_RNA) where: Base-Base interactions energy: -1262.115 where: short stacking energy: -499.020 Base-Backbone interact. energy: 3.619 local terms energy: -502.560327 where: bonds (distance) C4'-P energy: -91.312 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -107.649 flat angles P-C4'-P energy: -65.546 tors. eta vs tors. theta energy: -144.609 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1764.415618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.415618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.148782 (E_RNA) where: Base-Base interactions energy: -1267.751 where: short stacking energy: -504.540 Base-Backbone interact. energy: -0.860 local terms energy: -498.538063 where: bonds (distance) C4'-P energy: -83.848 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -104.688 flat angles P-C4'-P energy: -74.032 tors. eta vs tors. theta energy: -157.154 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1802.402705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.402705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.468881 (E_RNA) where: Base-Base interactions energy: -1308.059 where: short stacking energy: -525.217 Base-Backbone interact. energy: -0.064 local terms energy: -495.345527 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -91.810 flat angles C4'-P-C4' energy: -101.127 flat angles P-C4'-P energy: -74.590 tors. eta vs tors. theta energy: -158.638 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1654.431123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.431123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.292216 (E_RNA) where: Base-Base interactions energy: -1178.980 where: short stacking energy: -474.362 Base-Backbone interact. energy: -0.853 local terms energy: -482.459274 where: bonds (distance) C4'-P energy: -78.995 bonds (distance) P-C4' energy: -92.285 flat angles C4'-P-C4' energy: -95.160 flat angles P-C4'-P energy: -73.796 tors. eta vs tors. theta energy: -142.223 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1659.542965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.542965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.009254 (E_RNA) where: Base-Base interactions energy: -1197.784 where: short stacking energy: -468.599 Base-Backbone interact. energy: 4.372 local terms energy: -471.597389 where: bonds (distance) C4'-P energy: -89.958 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -101.400 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -150.949 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1553.790771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.790771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.746333 (E_RNA) where: Base-Base interactions energy: -1130.466 where: short stacking energy: -449.162 Base-Backbone interact. energy: 3.518 local terms energy: -433.797999 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -93.410 flat angles C4'-P-C4' energy: -89.478 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -128.555 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1515.843932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.843932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.134221 (E_RNA) where: Base-Base interactions energy: -1111.607 where: short stacking energy: -413.168 Base-Backbone interact. energy: 0.037 local terms energy: -410.564075 where: bonds (distance) C4'-P energy: -72.711 bonds (distance) P-C4' energy: -75.245 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -125.623 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1460.152382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.152382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.546090 (E_RNA) where: Base-Base interactions energy: -1052.794 where: short stacking energy: -411.756 Base-Backbone interact. energy: -1.617 local terms energy: -425.135392 where: bonds (distance) C4'-P energy: -77.583 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -97.974 flat angles P-C4'-P energy: -57.711 tors. eta vs tors. theta energy: -127.224 Dist. restrs. and SS energy: 19.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1917.100248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.100248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.799536 (E_RNA) where: Base-Base interactions energy: -1376.953 where: short stacking energy: -564.548 Base-Backbone interact. energy: 0.614 local terms energy: -541.460717 where: bonds (distance) C4'-P energy: -99.683 bonds (distance) P-C4' energy: -78.712 flat angles C4'-P-C4' energy: -109.070 flat angles P-C4'-P energy: -83.892 tors. eta vs tors. theta energy: -170.104 Dist. restrs. and SS energy: 0.699 (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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1820.019361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.019361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.363206 (E_RNA) where: Base-Base interactions energy: -1318.758 where: short stacking energy: -523.672 Base-Backbone interact. energy: -0.578 local terms energy: -502.027340 where: bonds (distance) C4'-P energy: -74.201 bonds (distance) P-C4' energy: -100.022 flat angles C4'-P-C4' energy: -112.867 flat angles P-C4'-P energy: -67.636 tors. eta vs tors. theta energy: -147.301 Dist. restrs. and SS energy: 1.344 (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: 25 Temperature: 1.000000 Total energy: -1778.751398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.751398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.822884 (E_RNA) where: Base-Base interactions energy: -1271.958 where: short stacking energy: -497.954 Base-Backbone interact. energy: 0.877 local terms energy: -512.741554 where: bonds (distance) C4'-P energy: -88.950 bonds (distance) P-C4' energy: -84.702 flat angles C4'-P-C4' energy: -113.889 flat angles P-C4'-P energy: -72.397 tors. eta vs tors. theta energy: -152.804 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1809.842125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.842125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.440882 (E_RNA) where: Base-Base interactions energy: -1301.128 where: short stacking energy: -521.909 Base-Backbone interact. energy: -0.360 local terms energy: -509.952371 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -105.204 flat angles C4'-P-C4' energy: -106.509 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -159.965 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1713.554894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.554894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.836434 (E_RNA) where: Base-Base interactions energy: -1238.127 where: short stacking energy: -494.580 Base-Backbone interact. energy: 2.230 local terms energy: -484.939282 where: bonds (distance) C4'-P energy: -80.924 bonds (distance) P-C4' energy: -89.411 flat angles C4'-P-C4' energy: -99.601 flat angles P-C4'-P energy: -66.341 tors. eta vs tors. theta energy: -148.661 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1643.428617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.428617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.215533 (E_RNA) where: Base-Base interactions energy: -1173.833 where: short stacking energy: -457.896 Base-Backbone interact. energy: -0.216 local terms energy: -478.166987 where: bonds (distance) C4'-P energy: -93.888 bonds (distance) P-C4' energy: -81.930 flat angles C4'-P-C4' energy: -105.255 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -138.425 Dist. restrs. and SS energy: 8.787 (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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1676.605699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.605699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.489881 (E_RNA) where: Base-Base interactions energy: -1198.228 where: short stacking energy: -486.695 Base-Backbone interact. energy: -0.780 local terms energy: -481.481928 where: bonds (distance) C4'-P energy: -93.846 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -102.314 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -150.755 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1572.432951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.432951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.852633 (E_RNA) where: Base-Base interactions energy: -1130.747 where: short stacking energy: -438.388 Base-Backbone interact. energy: -1.365 local terms energy: -449.740481 where: bonds (distance) C4'-P energy: -94.352 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -131.747 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: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1556.814580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.814580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.035074 (E_RNA) where: Base-Base interactions energy: -1106.105 where: short stacking energy: -447.063 Base-Backbone interact. energy: -0.700 local terms energy: -456.230189 where: bonds (distance) C4'-P energy: -71.048 bonds (distance) P-C4' energy: -95.302 flat angles C4'-P-C4' energy: -87.646 flat angles P-C4'-P energy: -61.214 tors. eta vs tors. theta energy: -141.020 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1478.883515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.883515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.505508 (E_RNA) where: Base-Base interactions energy: -1086.445 where: short stacking energy: -407.551 Base-Backbone interact. energy: 5.623 local terms energy: -410.682751 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -78.036 flat angles C4'-P-C4' energy: -93.847 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -119.026 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1900.915463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.915463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.754542 (E_RNA) where: Base-Base interactions energy: -1348.644 where: short stacking energy: -559.486 Base-Backbone interact. energy: -1.218 local terms energy: -551.893067 where: bonds (distance) C4'-P energy: -92.728 bonds (distance) P-C4' energy: -89.130 flat angles C4'-P-C4' energy: -114.510 flat angles P-C4'-P energy: -88.698 tors. eta vs tors. theta energy: -166.827 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1839.639808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.639808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.040247 (E_RNA) where: Base-Base interactions energy: -1317.708 where: short stacking energy: -533.561 Base-Backbone interact. energy: 2.661 local terms energy: -525.993500 where: bonds (distance) C4'-P energy: -91.545 bonds (distance) P-C4' energy: -98.016 flat angles C4'-P-C4' energy: -114.636 flat angles P-C4'-P energy: -71.815 tors. eta vs tors. theta energy: -149.981 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1830.369628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.369628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.800753 (E_RNA) where: Base-Base interactions energy: -1318.759 where: short stacking energy: -529.623 Base-Backbone interact. energy: -0.645 local terms energy: -512.396697 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -85.861 flat angles C4'-P-C4' energy: -105.383 flat angles P-C4'-P energy: -78.642 tors. eta vs tors. theta energy: -168.597 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1742.191437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.191437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.910174 (E_RNA) where: Base-Base interactions energy: -1269.432 where: short stacking energy: -508.071 Base-Backbone interact. energy: -1.225 local terms energy: -477.252885 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -82.260 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -66.757 tors. eta vs tors. theta energy: -156.500 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: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1720.179482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.179482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.461940 (E_RNA) where: Base-Base interactions energy: -1214.526 where: short stacking energy: -491.927 Base-Backbone interact. energy: -0.648 local terms energy: -508.287982 where: bonds (distance) C4'-P energy: -88.091 bonds (distance) P-C4' energy: -87.282 flat angles C4'-P-C4' energy: -105.938 flat angles P-C4'-P energy: -75.817 tors. eta vs tors. theta energy: -151.160 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1641.422291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.422291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.524728 (E_RNA) where: Base-Base interactions energy: -1171.667 where: short stacking energy: -463.998 Base-Backbone interact. energy: 0.815 local terms energy: -475.672632 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -86.959 flat angles C4'-P-C4' energy: -99.478 flat angles P-C4'-P energy: -67.291 tors. eta vs tors. theta energy: -141.952 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1650.979417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.979417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.469946 (E_RNA) where: Base-Base interactions energy: -1178.736 where: short stacking energy: -452.460 Base-Backbone interact. energy: -0.029 local terms energy: -475.704973 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -92.020 flat angles C4'-P-C4' energy: -102.511 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -142.425 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1546.830299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.830299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.123257 (E_RNA) where: Base-Base interactions energy: -1129.849 where: short stacking energy: -453.475 Base-Backbone interact. energy: -0.490 local terms energy: -424.783741 where: bonds (distance) C4'-P energy: -78.794 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -133.384 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1567.525617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.525617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.517847 (E_RNA) where: Base-Base interactions energy: -1116.072 where: short stacking energy: -433.369 Base-Backbone interact. energy: -1.820 local terms energy: -454.626221 where: bonds (distance) C4'-P energy: -85.718 bonds (distance) P-C4' energy: -83.887 flat angles C4'-P-C4' energy: -94.621 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -142.383 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1482.429704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.429704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.358189 (E_RNA) where: Base-Base interactions energy: -1085.296 where: short stacking energy: -428.174 Base-Backbone interact. energy: -0.913 local terms energy: -408.149490 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -69.636 flat angles C4'-P-C4' energy: -88.950 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -131.503 Dist. restrs. and SS energy: 11.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1889.561460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.561460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.452363 (E_RNA) where: Base-Base interactions energy: -1340.246 where: short stacking energy: -539.540 Base-Backbone interact. energy: -1.271 local terms energy: -548.935040 where: bonds (distance) C4'-P energy: -98.594 bonds (distance) P-C4' energy: -102.191 flat angles C4'-P-C4' energy: -106.047 flat angles P-C4'-P energy: -82.728 tors. eta vs tors. theta energy: -159.375 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1877.706206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.706206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.432135 (E_RNA) where: Base-Base interactions energy: -1323.883 where: short stacking energy: -532.454 Base-Backbone interact. energy: -0.233 local terms energy: -554.316620 where: bonds (distance) C4'-P energy: -90.735 bonds (distance) P-C4' energy: -100.980 flat angles C4'-P-C4' energy: -113.381 flat angles P-C4'-P energy: -87.153 tors. eta vs tors. theta energy: -162.068 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1808.459106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.459106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.965018 (E_RNA) where: Base-Base interactions energy: -1311.628 where: short stacking energy: -514.326 Base-Backbone interact. energy: 1.679 local terms energy: -501.016832 where: bonds (distance) C4'-P energy: -87.778 bonds (distance) P-C4' energy: -83.964 flat angles C4'-P-C4' energy: -104.848 flat angles P-C4'-P energy: -78.062 tors. eta vs tors. theta energy: -146.365 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1756.984759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.984759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.525386 (E_RNA) where: Base-Base interactions energy: -1250.749 where: short stacking energy: -496.644 Base-Backbone interact. energy: -2.076 local terms energy: -507.700213 where: bonds (distance) C4'-P energy: -84.272 bonds (distance) P-C4' energy: -88.526 flat angles C4'-P-C4' energy: -113.055 flat angles P-C4'-P energy: -72.375 tors. eta vs tors. theta energy: -149.473 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1749.912244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.912244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.782094 (E_RNA) where: Base-Base interactions energy: -1258.715 where: short stacking energy: -485.264 Base-Backbone interact. energy: -0.966 local terms energy: -493.101527 where: bonds (distance) C4'-P energy: -76.869 bonds (distance) P-C4' energy: -93.664 flat angles C4'-P-C4' energy: -98.492 flat angles P-C4'-P energy: -75.842 tors. eta vs tors. theta energy: -148.234 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1729.591099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.591099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.872427 (E_RNA) where: Base-Base interactions energy: -1256.199 where: short stacking energy: -482.804 Base-Backbone interact. energy: 0.202 local terms energy: -475.875326 where: bonds (distance) C4'-P energy: -89.049 bonds (distance) P-C4' energy: -83.460 flat angles C4'-P-C4' energy: -101.970 flat angles P-C4'-P energy: -63.198 tors. eta vs tors. theta energy: -138.199 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1646.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.277137 (E_RNA) where: Base-Base interactions energy: -1185.329 where: short stacking energy: -470.823 Base-Backbone interact. energy: 4.060 local terms energy: -471.007211 where: bonds (distance) C4'-P energy: -88.211 bonds (distance) P-C4' energy: -77.033 flat angles C4'-P-C4' energy: -100.825 flat angles P-C4'-P energy: -66.646 tors. eta vs tors. theta energy: -138.293 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1586.412895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.412895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.398247 (E_RNA) where: Base-Base interactions energy: -1128.046 where: short stacking energy: -457.353 Base-Backbone interact. energy: -0.508 local terms energy: -464.843548 where: bonds (distance) C4'-P energy: -86.728 bonds (distance) P-C4' energy: -82.134 flat angles C4'-P-C4' energy: -96.364 flat angles P-C4'-P energy: -63.531 tors. eta vs tors. theta energy: -136.087 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1539.899247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.899247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.169595 (E_RNA) where: Base-Base interactions energy: -1110.246 where: short stacking energy: -422.467 Base-Backbone interact. energy: -0.682 local terms energy: -439.241775 where: bonds (distance) C4'-P energy: -84.682 bonds (distance) P-C4' energy: -73.447 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -64.358 tors. eta vs tors. theta energy: -129.232 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1508.747629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.747629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.253910 (E_RNA) where: Base-Base interactions energy: -1097.211 where: short stacking energy: -413.356 Base-Backbone interact. energy: 0.002 local terms energy: -424.044597 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -72.997 flat angles C4'-P-C4' energy: -87.048 flat angles P-C4'-P energy: -66.055 tors. eta vs tors. theta energy: -128.564 Dist. restrs. and SS energy: 12.506 (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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1926.247007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.247007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.089748 (E_RNA) where: Base-Base interactions energy: -1375.875 where: short stacking energy: -564.371 Base-Backbone interact. energy: -0.835 local terms energy: -550.379827 where: bonds (distance) C4'-P energy: -93.988 bonds (distance) P-C4' energy: -89.944 flat angles C4'-P-C4' energy: -110.967 flat angles P-C4'-P energy: -83.634 tors. eta vs tors. theta energy: -171.847 Dist. restrs. and SS energy: 0.843 (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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1900.728288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.728288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.412793 (E_RNA) where: Base-Base interactions energy: -1348.609 where: short stacking energy: -552.151 Base-Backbone interact. energy: -0.370 local terms energy: -552.433269 where: bonds (distance) C4'-P energy: -98.087 bonds (distance) P-C4' energy: -89.701 flat angles C4'-P-C4' energy: -99.425 flat angles P-C4'-P energy: -91.730 tors. eta vs tors. theta energy: -173.491 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1808.405346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.405346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.587202 (E_RNA) where: Base-Base interactions energy: -1296.438 where: short stacking energy: -520.476 Base-Backbone interact. energy: -2.783 local terms energy: -511.366434 where: bonds (distance) C4'-P energy: -88.509 bonds (distance) P-C4' energy: -96.866 flat angles C4'-P-C4' energy: -105.110 flat angles P-C4'-P energy: -73.925 tors. eta vs tors. theta energy: -146.956 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1767.618693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.618693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.772294 (E_RNA) where: Base-Base interactions energy: -1276.596 where: short stacking energy: -497.956 Base-Backbone interact. energy: -0.492 local terms energy: -492.683934 where: bonds (distance) C4'-P energy: -88.208 bonds (distance) P-C4' energy: -78.032 flat angles C4'-P-C4' energy: -106.458 flat angles P-C4'-P energy: -69.476 tors. eta vs tors. theta energy: -150.510 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1740.258021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.258021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.653948 (E_RNA) where: Base-Base interactions energy: -1241.963 where: short stacking energy: -501.699 Base-Backbone interact. energy: -0.599 local terms energy: -499.091182 where: bonds (distance) C4'-P energy: -83.662 bonds (distance) P-C4' energy: -98.971 flat angles C4'-P-C4' energy: -96.363 flat angles P-C4'-P energy: -65.077 tors. eta vs tors. theta energy: -155.018 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1700.795913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.157733 (E_RNA) where: Base-Base interactions energy: -1241.793 where: short stacking energy: -461.511 Base-Backbone interact. energy: -1.573 local terms energy: -458.791956 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -88.112 flat angles C4'-P-C4' energy: -95.283 flat angles P-C4'-P energy: -64.032 tors. eta vs tors. theta energy: -140.054 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1643.332661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.332661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.146187 (E_RNA) where: Base-Base interactions energy: -1183.320 where: short stacking energy: -457.782 Base-Backbone interact. energy: 2.971 local terms energy: -467.798041 where: bonds (distance) C4'-P energy: -92.619 bonds (distance) P-C4' energy: -79.310 flat angles C4'-P-C4' energy: -96.727 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -141.934 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1574.386069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.386069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.912161 (E_RNA) where: Base-Base interactions energy: -1126.195 where: short stacking energy: -437.823 Base-Backbone interact. energy: 2.208 local terms energy: -454.924920 where: bonds (distance) C4'-P energy: -88.324 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -88.486 flat angles P-C4'-P energy: -73.271 tors. eta vs tors. theta energy: -128.706 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1485.400572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.552399 (E_RNA) where: Base-Base interactions energy: -1085.282 where: short stacking energy: -412.085 Base-Backbone interact. energy: 1.579 local terms energy: -410.849818 where: bonds (distance) C4'-P energy: -66.711 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -80.361 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -128.010 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1516.193771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.193771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.837318 (E_RNA) where: Base-Base interactions energy: -1127.753 where: short stacking energy: -423.555 Base-Backbone interact. energy: 2.167 local terms energy: -399.250448 where: bonds (distance) C4'-P energy: -77.338 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -83.144 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -124.348 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1927.269806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.269806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.766208 (E_RNA) where: Base-Base interactions energy: -1363.600 where: short stacking energy: -550.995 Base-Backbone interact. energy: -1.793 local terms energy: -563.373307 where: bonds (distance) C4'-P energy: -96.807 bonds (distance) P-C4' energy: -95.906 flat angles C4'-P-C4' energy: -114.218 flat angles P-C4'-P energy: -82.728 tors. eta vs tors. theta energy: -173.714 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1921.076250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.076250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.080987 (E_RNA) where: Base-Base interactions energy: -1370.562 where: short stacking energy: -570.518 Base-Backbone interact. energy: -0.257 local terms energy: -551.261626 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -94.168 flat angles C4'-P-C4' energy: -112.501 flat angles P-C4'-P energy: -78.983 tors. eta vs tors. theta energy: -173.279 Dist. restrs. and SS energy: 1.005 (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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1778.982209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.982209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.394766 (E_RNA) where: Base-Base interactions energy: -1279.179 where: short stacking energy: -492.615 Base-Backbone interact. energy: 0.491 local terms energy: -503.706995 where: bonds (distance) C4'-P energy: -100.133 bonds (distance) P-C4' energy: -84.770 flat angles C4'-P-C4' energy: -103.244 flat angles P-C4'-P energy: -70.525 tors. eta vs tors. theta energy: -145.035 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1811.592132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.592132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.427141 (E_RNA) where: Base-Base interactions energy: -1289.250 where: short stacking energy: -520.148 Base-Backbone interact. energy: -0.927 local terms energy: -523.250508 where: bonds (distance) C4'-P energy: -93.202 bonds (distance) P-C4' energy: -90.301 flat angles C4'-P-C4' energy: -103.962 flat angles P-C4'-P energy: -78.769 tors. eta vs tors. theta energy: -157.017 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1737.092310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.092310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.841863 (E_RNA) where: Base-Base interactions energy: -1240.989 where: short stacking energy: -488.994 Base-Backbone interact. energy: -1.214 local terms energy: -506.638724 where: bonds (distance) C4'-P energy: -92.651 bonds (distance) P-C4' energy: -97.607 flat angles C4'-P-C4' energy: -102.407 flat angles P-C4'-P energy: -68.425 tors. eta vs tors. theta energy: -145.549 Dist. restrs. and SS energy: 11.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1690.311909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.311909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.092512 (E_RNA) where: Base-Base interactions energy: -1243.540 where: short stacking energy: -488.274 Base-Backbone interact. energy: 2.043 local terms energy: -451.595831 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -79.105 flat angles C4'-P-C4' energy: -98.822 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -149.297 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1636.960186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.960186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.530210 (E_RNA) where: Base-Base interactions energy: -1198.980 where: short stacking energy: -488.380 Base-Backbone interact. energy: 0.466 local terms energy: -441.016819 where: bonds (distance) C4'-P energy: -82.276 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -96.410 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -146.364 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1568.115133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.115133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.685672 (E_RNA) where: Base-Base interactions energy: -1151.031 where: short stacking energy: -457.162 Base-Backbone interact. energy: 0.239 local terms energy: -424.893558 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -87.729 flat angles P-C4'-P energy: -64.456 tors. eta vs tors. theta energy: -131.054 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1546.516195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.516195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.445934 (E_RNA) where: Base-Base interactions energy: -1125.287 where: short stacking energy: -443.683 Base-Backbone interact. energy: 2.125 local terms energy: -432.283287 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -78.819 flat angles C4'-P-C4' energy: -94.154 flat angles P-C4'-P energy: -57.192 tors. eta vs tors. theta energy: -135.875 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1497.269584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.269584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.854202 (E_RNA) where: Base-Base interactions energy: -1087.355 where: short stacking energy: -426.184 Base-Backbone interact. energy: 1.646 local terms energy: -422.145826 where: bonds (distance) C4'-P energy: -73.265 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -88.410 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -131.657 Dist. restrs. and SS energy: 10.585 (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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1949.381901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.381901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.466325 (E_RNA) where: Base-Base interactions energy: -1383.690 where: short stacking energy: -564.912 Base-Backbone interact. energy: -0.226 local terms energy: -566.549962 where: bonds (distance) C4'-P energy: -101.490 bonds (distance) P-C4' energy: -94.880 flat angles C4'-P-C4' energy: -109.574 flat angles P-C4'-P energy: -84.888 tors. eta vs tors. theta energy: -175.719 Dist. restrs. and SS energy: 1.084 (S_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: 30 Temperature: 0.950000 Total energy: -1894.199713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.199713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.348761 (E_RNA) where: Base-Base interactions energy: -1344.037 where: short stacking energy: -560.026 Base-Backbone interact. energy: -0.756 local terms energy: -550.556186 where: bonds (distance) C4'-P energy: -93.031 bonds (distance) P-C4' energy: -98.317 flat angles C4'-P-C4' energy: -111.911 flat angles P-C4'-P energy: -79.383 tors. eta vs tors. theta energy: -167.914 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: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1829.076053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.076053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.205757 (E_RNA) where: Base-Base interactions energy: -1306.618 where: short stacking energy: -527.382 Base-Backbone interact. energy: -0.015 local terms energy: -525.572735 where: bonds (distance) C4'-P energy: -78.435 bonds (distance) P-C4' energy: -95.476 flat angles C4'-P-C4' energy: -111.084 flat angles P-C4'-P energy: -73.050 tors. eta vs tors. theta energy: -167.527 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1777.903744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.903744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.611726 (E_RNA) where: Base-Base interactions energy: -1282.141 where: short stacking energy: -491.442 Base-Backbone interact. energy: -0.381 local terms energy: -497.089749 where: bonds (distance) C4'-P energy: -89.500 bonds (distance) P-C4' energy: -81.347 flat angles C4'-P-C4' energy: -105.741 flat angles P-C4'-P energy: -76.756 tors. eta vs tors. theta energy: -143.746 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1743.976189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.976189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.152682 (E_RNA) where: Base-Base interactions energy: -1253.853 where: short stacking energy: -492.151 Base-Backbone interact. energy: -1.173 local terms energy: -495.125829 where: bonds (distance) C4'-P energy: -89.236 bonds (distance) P-C4' energy: -84.054 flat angles C4'-P-C4' energy: -98.214 flat angles P-C4'-P energy: -77.748 tors. eta vs tors. theta energy: -145.874 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1723.841100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.841100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.040427 (E_RNA) where: Base-Base interactions energy: -1260.354 where: short stacking energy: -497.993 Base-Backbone interact. energy: 1.488 local terms energy: -467.175117 where: bonds (distance) C4'-P energy: -84.110 bonds (distance) P-C4' energy: -76.715 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -63.119 tors. eta vs tors. theta energy: -156.200 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1641.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.268807 (E_RNA) where: Base-Base interactions energy: -1184.447 where: short stacking energy: -475.592 Base-Backbone interact. energy: -0.934 local terms energy: -461.887709 where: bonds (distance) C4'-P energy: -81.192 bonds (distance) P-C4' energy: -90.114 flat angles C4'-P-C4' energy: -92.840 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -140.287 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1570.342068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.342068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.081563 (E_RNA) where: Base-Base interactions energy: -1125.957 where: short stacking energy: -445.876 Base-Backbone interact. energy: 1.939 local terms energy: -452.063633 where: bonds (distance) C4'-P energy: -84.418 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -139.049 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1549.297374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.297374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.877924 (E_RNA) where: Base-Base interactions energy: -1123.828 where: short stacking energy: -438.653 Base-Backbone interact. energy: -0.933 local terms energy: -436.117268 where: bonds (distance) C4'-P energy: -82.476 bonds (distance) P-C4' energy: -89.579 flat angles C4'-P-C4' energy: -80.836 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -124.436 Dist. restrs. and SS energy: 11.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1567.803513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.803513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.018685 (E_RNA) where: Base-Base interactions energy: -1123.830 where: short stacking energy: -428.918 Base-Backbone interact. energy: -0.437 local terms energy: -452.750743 where: bonds (distance) C4'-P energy: -62.956 bonds (distance) P-C4' energy: -88.967 flat angles C4'-P-C4' energy: -94.374 flat angles P-C4'-P energy: -67.207 tors. eta vs tors. theta energy: -139.248 Dist. restrs. and SS energy: 9.215 (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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1931.237225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.237225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.036060 (E_RNA) where: Base-Base interactions energy: -1365.989 where: short stacking energy: -569.336 Base-Backbone interact. energy: -0.301 local terms energy: -565.746139 where: bonds (distance) C4'-P energy: -92.615 bonds (distance) P-C4' energy: -99.598 flat angles C4'-P-C4' energy: -118.601 flat angles P-C4'-P energy: -81.768 tors. eta vs tors. theta energy: -173.165 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1882.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.260370 (E_RNA) where: Base-Base interactions energy: -1352.730 where: short stacking energy: -559.756 Base-Backbone interact. energy: 0.803 local terms energy: -532.332736 where: bonds (distance) C4'-P energy: -81.303 bonds (distance) P-C4' energy: -88.655 flat angles C4'-P-C4' energy: -110.372 flat angles P-C4'-P energy: -85.379 tors. eta vs tors. theta energy: -166.624 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1838.567192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.567192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.121365 (E_RNA) where: Base-Base interactions energy: -1307.840 where: short stacking energy: -528.565 Base-Backbone interact. energy: 5.555 local terms energy: -537.836307 where: bonds (distance) C4'-P energy: -92.876 bonds (distance) P-C4' energy: -94.338 flat angles C4'-P-C4' energy: -113.038 flat angles P-C4'-P energy: -78.096 tors. eta vs tors. theta energy: -159.489 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1784.448339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.448339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.250050 (E_RNA) where: Base-Base interactions energy: -1285.305 where: short stacking energy: -515.344 Base-Backbone interact. energy: -2.131 local terms energy: -499.813488 where: bonds (distance) C4'-P energy: -83.673 bonds (distance) P-C4' energy: -83.637 flat angles C4'-P-C4' energy: -101.383 flat angles P-C4'-P energy: -76.595 tors. eta vs tors. theta energy: -154.526 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1723.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.865129 (E_RNA) where: Base-Base interactions energy: -1241.857 where: short stacking energy: -495.809 Base-Backbone interact. energy: 0.066 local terms energy: -485.074256 where: bonds (distance) C4'-P energy: -91.797 bonds (distance) P-C4' energy: -85.496 flat angles C4'-P-C4' energy: -100.687 flat angles P-C4'-P energy: -66.562 tors. eta vs tors. theta energy: -140.533 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1742.389203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.070721 (E_RNA) where: Base-Base interactions energy: -1253.164 where: short stacking energy: -519.633 Base-Backbone interact. energy: 5.109 local terms energy: -496.015638 where: bonds (distance) C4'-P energy: -72.119 bonds (distance) P-C4' energy: -94.486 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -76.459 tors. eta vs tors. theta energy: -156.887 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1669.107732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.107732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.576075 (E_RNA) where: Base-Base interactions energy: -1198.522 where: short stacking energy: -476.822 Base-Backbone interact. energy: -1.227 local terms energy: -474.827006 where: bonds (distance) C4'-P energy: -76.644 bonds (distance) P-C4' energy: -77.544 flat angles C4'-P-C4' energy: -103.048 flat angles P-C4'-P energy: -71.321 tors. eta vs tors. theta energy: -146.271 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1570.367186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.367186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.437647 (E_RNA) where: Base-Base interactions energy: -1123.721 where: short stacking energy: -448.733 Base-Backbone interact. energy: -0.390 local terms energy: -453.326536 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -83.947 flat angles C4'-P-C4' energy: -101.927 flat angles P-C4'-P energy: -66.628 tors. eta vs tors. theta energy: -142.224 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1553.747564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.747564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.440309 (E_RNA) where: Base-Base interactions energy: -1122.322 where: short stacking energy: -441.901 Base-Backbone interact. energy: -1.363 local terms energy: -438.754634 where: bonds (distance) C4'-P energy: -73.202 bonds (distance) P-C4' energy: -89.677 flat angles C4'-P-C4' energy: -91.233 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -130.739 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1589.469267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.469267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.527846 (E_RNA) where: Base-Base interactions energy: -1157.004 where: short stacking energy: -444.535 Base-Backbone interact. energy: 0.110 local terms energy: -434.633294 where: bonds (distance) C4'-P energy: -74.607 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -92.242 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -136.868 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1910.992630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.992630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.279731 (E_RNA) where: Base-Base interactions energy: -1352.904 where: short stacking energy: -552.925 Base-Backbone interact. energy: -0.148 local terms energy: -559.226895 where: bonds (distance) C4'-P energy: -98.430 bonds (distance) P-C4' energy: -98.501 flat angles C4'-P-C4' energy: -115.530 flat angles P-C4'-P energy: -83.632 tors. eta vs tors. theta energy: -163.134 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1908.447625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.641090 (E_RNA) where: Base-Base interactions energy: -1365.523 where: short stacking energy: -559.641 Base-Backbone interact. energy: -1.382 local terms energy: -542.735674 where: bonds (distance) C4'-P energy: -93.394 bonds (distance) P-C4' energy: -89.950 flat angles C4'-P-C4' energy: -108.428 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -166.884 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1862.186120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.186120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.417702 (E_RNA) where: Base-Base interactions energy: -1339.096 where: short stacking energy: -539.918 Base-Backbone interact. energy: -0.817 local terms energy: -523.504152 where: bonds (distance) C4'-P energy: -99.861 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -106.721 flat angles P-C4'-P energy: -76.347 tors. eta vs tors. theta energy: -164.360 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1775.253388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.253388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.641265 (E_RNA) where: Base-Base interactions energy: -1271.977 where: short stacking energy: -494.157 Base-Backbone interact. energy: -2.649 local terms energy: -504.015504 where: bonds (distance) C4'-P energy: -84.750 bonds (distance) P-C4' energy: -102.856 flat angles C4'-P-C4' energy: -104.786 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -149.310 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1761.123536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.123536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.214308 (E_RNA) where: Base-Base interactions energy: -1280.304 where: short stacking energy: -504.867 Base-Backbone interact. energy: 0.084 local terms energy: -481.994126 where: bonds (distance) C4'-P energy: -91.145 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -96.143 flat angles P-C4'-P energy: -67.872 tors. eta vs tors. theta energy: -159.227 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1704.890296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.890296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.762582 (E_RNA) where: Base-Base interactions energy: -1213.767 where: short stacking energy: -477.895 Base-Backbone interact. energy: 2.288 local terms energy: -498.283576 where: bonds (distance) C4'-P energy: -91.021 bonds (distance) P-C4' energy: -88.201 flat angles C4'-P-C4' energy: -103.641 flat angles P-C4'-P energy: -77.219 tors. eta vs tors. theta energy: -138.201 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1642.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.031220 (E_RNA) where: Base-Base interactions energy: -1183.966 where: short stacking energy: -454.201 Base-Backbone interact. energy: -1.215 local terms energy: -459.849749 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -84.921 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -68.494 tors. eta vs tors. theta energy: -132.831 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1582.273895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.273895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.580588 (E_RNA) where: Base-Base interactions energy: -1139.937 where: short stacking energy: -436.716 Base-Backbone interact. energy: -0.855 local terms energy: -444.788155 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -78.012 flat angles C4'-P-C4' energy: -87.346 flat angles P-C4'-P energy: -67.797 tors. eta vs tors. theta energy: -126.193 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1572.576259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.576259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.069917 (E_RNA) where: Base-Base interactions energy: -1141.984 where: short stacking energy: -449.995 Base-Backbone interact. energy: -0.028 local terms energy: -438.057896 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -84.112 flat angles C4'-P-C4' energy: -95.786 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -137.651 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1588.636648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.636648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.038624 (E_RNA) where: Base-Base interactions energy: -1148.257 where: short stacking energy: -450.868 Base-Backbone interact. energy: -1.983 local terms energy: -440.799191 where: bonds (distance) C4'-P energy: -82.656 bonds (distance) P-C4' energy: -79.074 flat angles C4'-P-C4' energy: -88.711 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -129.729 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1920.916170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.916170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.497397 (E_RNA) where: Base-Base interactions energy: -1361.259 where: short stacking energy: -561.692 Base-Backbone interact. energy: -0.687 local terms energy: -560.551074 where: bonds (distance) C4'-P energy: -97.729 bonds (distance) P-C4' energy: -102.094 flat angles C4'-P-C4' energy: -114.495 flat angles P-C4'-P energy: -79.618 tors. eta vs tors. theta energy: -166.615 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1923.125048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.125048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.847161 (E_RNA) where: Base-Base interactions energy: -1375.724 where: short stacking energy: -571.872 Base-Backbone interact. energy: -0.406 local terms energy: -547.717508 where: bonds (distance) C4'-P energy: -99.391 bonds (distance) P-C4' energy: -95.325 flat angles C4'-P-C4' energy: -105.737 flat angles P-C4'-P energy: -73.947 tors. eta vs tors. theta energy: -173.318 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1880.223565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.223565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.583534 (E_RNA) where: Base-Base interactions energy: -1340.531 where: short stacking energy: -548.348 Base-Backbone interact. energy: -0.414 local terms energy: -540.639299 where: bonds (distance) C4'-P energy: -96.106 bonds (distance) P-C4' energy: -90.564 flat angles C4'-P-C4' energy: -108.437 flat angles P-C4'-P energy: -78.943 tors. eta vs tors. theta energy: -166.588 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1780.609960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.609960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.225749 (E_RNA) where: Base-Base interactions energy: -1255.117 where: short stacking energy: -487.145 Base-Backbone interact. energy: -1.910 local terms energy: -526.198753 where: bonds (distance) C4'-P energy: -91.371 bonds (distance) P-C4' energy: -96.440 flat angles C4'-P-C4' energy: -114.693 flat angles P-C4'-P energy: -69.768 tors. eta vs tors. theta energy: -153.927 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1759.376718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.376718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.941228 (E_RNA) where: Base-Base interactions energy: -1253.497 where: short stacking energy: -497.759 Base-Backbone interact. energy: 2.613 local terms energy: -510.057179 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -103.116 flat angles C4'-P-C4' energy: -99.313 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -151.158 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1701.898466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.898466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.699173 (E_RNA) where: Base-Base interactions energy: -1239.430 where: short stacking energy: -493.757 Base-Backbone interact. energy: 0.151 local terms energy: -464.419225 where: bonds (distance) C4'-P energy: -83.178 bonds (distance) P-C4' energy: -84.213 flat angles C4'-P-C4' energy: -91.769 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -141.278 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1634.085012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.085012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.285939 (E_RNA) where: Base-Base interactions energy: -1184.065 where: short stacking energy: -462.655 Base-Backbone interact. energy: -1.357 local terms energy: -453.863881 where: bonds (distance) C4'-P energy: -78.202 bonds (distance) P-C4' energy: -78.301 flat angles C4'-P-C4' energy: -89.442 flat angles P-C4'-P energy: -68.014 tors. eta vs tors. theta energy: -139.906 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1598.776110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.776110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.230713 (E_RNA) where: Base-Base interactions energy: -1160.764 where: short stacking energy: -457.790 Base-Backbone interact. energy: -0.703 local terms energy: -440.763397 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -96.416 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -138.688 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1562.083608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.083608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.707946 (E_RNA) where: Base-Base interactions energy: -1159.207 where: short stacking energy: -452.328 Base-Backbone interact. energy: -0.736 local terms energy: -408.765142 where: bonds (distance) C4'-P energy: -68.998 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -90.553 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -138.216 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1642.047932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.047932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.590486 (E_RNA) where: Base-Base interactions energy: -1187.930 where: short stacking energy: -461.394 Base-Backbone interact. energy: -0.934 local terms energy: -454.726046 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -104.669 flat angles P-C4'-P energy: -73.546 tors. eta vs tors. theta energy: -150.295 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1910.692182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.692182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.765057 (E_RNA) where: Base-Base interactions energy: -1359.382 where: short stacking energy: -548.531 Base-Backbone interact. energy: -0.242 local terms energy: -552.141149 where: bonds (distance) C4'-P energy: -97.870 bonds (distance) P-C4' energy: -93.218 flat angles C4'-P-C4' energy: -109.223 flat angles P-C4'-P energy: -87.166 tors. eta vs tors. theta energy: -164.665 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1914.973269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.973269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.925063 (E_RNA) where: Base-Base interactions energy: -1363.921 where: short stacking energy: -551.791 Base-Backbone interact. energy: -0.851 local terms energy: -551.153187 where: bonds (distance) C4'-P energy: -90.715 bonds (distance) P-C4' energy: -93.826 flat angles C4'-P-C4' energy: -108.699 flat angles P-C4'-P energy: -79.290 tors. eta vs tors. theta energy: -178.623 Dist. restrs. and SS energy: 0.952 (S_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: 34 Temperature: 1.000000 Total energy: -1863.710291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.710291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.933376 (E_RNA) where: Base-Base interactions energy: -1319.174 where: short stacking energy: -535.339 Base-Backbone interact. energy: -1.170 local terms energy: -544.589509 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -101.997 flat angles C4'-P-C4' energy: -109.189 flat angles P-C4'-P energy: -76.744 tors. eta vs tors. theta energy: -170.282 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1815.866200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.866200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.497941 (E_RNA) where: Base-Base interactions energy: -1295.311 where: short stacking energy: -528.821 Base-Backbone interact. energy: -1.155 local terms energy: -521.031698 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -93.473 flat angles C4'-P-C4' energy: -105.824 flat angles P-C4'-P energy: -71.753 tors. eta vs tors. theta energy: -156.965 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1773.308759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.308759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.792348 (E_RNA) where: Base-Base interactions energy: -1284.398 where: short stacking energy: -511.046 Base-Backbone interact. energy: 2.259 local terms energy: -492.653495 where: bonds (distance) C4'-P energy: -78.896 bonds (distance) P-C4' energy: -88.632 flat angles C4'-P-C4' energy: -99.864 flat angles P-C4'-P energy: -71.542 tors. eta vs tors. theta energy: -153.720 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1731.732038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.732038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.784786 (E_RNA) where: Base-Base interactions energy: -1247.462 where: short stacking energy: -504.205 Base-Backbone interact. energy: -1.951 local terms energy: -485.372290 where: bonds (distance) C4'-P energy: -81.790 bonds (distance) P-C4' energy: -82.156 flat angles C4'-P-C4' energy: -97.584 flat angles P-C4'-P energy: -73.562 tors. eta vs tors. theta energy: -150.281 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1617.991970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.991970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.064022 (E_RNA) where: Base-Base interactions energy: -1199.390 where: short stacking energy: -453.937 Base-Backbone interact. energy: 1.560 local terms energy: -426.233982 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -73.850 flat angles C4'-P-C4' energy: -91.152 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -123.749 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1625.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.847202 (E_RNA) where: Base-Base interactions energy: -1171.373 where: short stacking energy: -465.918 Base-Backbone interact. energy: -1.342 local terms energy: -456.132226 where: bonds (distance) C4'-P energy: -84.259 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -88.707 flat angles P-C4'-P energy: -65.542 tors. eta vs tors. theta energy: -148.379 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1629.754207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.754207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.266681 (E_RNA) where: Base-Base interactions energy: -1163.863 where: short stacking energy: -473.332 Base-Backbone interact. energy: 1.009 local terms energy: -474.412995 where: bonds (distance) C4'-P energy: -79.186 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -99.118 flat angles P-C4'-P energy: -76.082 tors. eta vs tors. theta energy: -141.835 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1599.778980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.778980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.199833 (E_RNA) where: Base-Base interactions energy: -1182.260 where: short stacking energy: -448.539 Base-Backbone interact. energy: 1.267 local terms energy: -420.206965 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -74.864 tors. eta vs tors. theta energy: -140.284 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1926.952299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.952299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.625723 (E_RNA) where: Base-Base interactions energy: -1373.217 where: short stacking energy: -566.967 Base-Backbone interact. energy: -1.405 local terms energy: -553.003409 where: bonds (distance) C4'-P energy: -107.022 bonds (distance) P-C4' energy: -90.861 flat angles C4'-P-C4' energy: -117.757 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -169.537 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1897.463464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.463464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.106584 (E_RNA) where: Base-Base interactions energy: -1354.737 where: short stacking energy: -552.045 Base-Backbone interact. energy: -0.365 local terms energy: -544.004380 where: bonds (distance) C4'-P energy: -89.994 bonds (distance) P-C4' energy: -97.519 flat angles C4'-P-C4' energy: -116.787 flat angles P-C4'-P energy: -71.213 tors. eta vs tors. theta energy: -168.491 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1874.414033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.414033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.410894 (E_RNA) where: Base-Base interactions energy: -1334.027 where: short stacking energy: -534.139 Base-Backbone interact. energy: 0.841 local terms energy: -543.225241 where: bonds (distance) C4'-P energy: -85.464 bonds (distance) P-C4' energy: -96.590 flat angles C4'-P-C4' energy: -114.863 flat angles P-C4'-P energy: -78.815 tors. eta vs tors. theta energy: -167.494 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1812.014464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.014464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.967350 (E_RNA) where: Base-Base interactions energy: -1296.795 where: short stacking energy: -517.611 Base-Backbone interact. energy: 1.475 local terms energy: -518.648065 where: bonds (distance) C4'-P energy: -90.114 bonds (distance) P-C4' energy: -89.619 flat angles C4'-P-C4' energy: -109.661 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -156.764 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1769.012213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.012213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.224428 (E_RNA) where: Base-Base interactions energy: -1263.229 where: short stacking energy: -514.363 Base-Backbone interact. energy: -0.811 local terms energy: -506.184513 where: bonds (distance) C4'-P energy: -84.408 bonds (distance) P-C4' energy: -98.836 flat angles C4'-P-C4' energy: -104.302 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: -153.964 Dist. restrs. and SS energy: 1.212 (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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1752.511255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.511255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.801293 (E_RNA) where: Base-Base interactions energy: -1252.720 where: short stacking energy: -494.204 Base-Backbone interact. energy: -0.785 local terms energy: -500.296563 where: bonds (distance) C4'-P energy: -86.802 bonds (distance) P-C4' energy: -91.390 flat angles C4'-P-C4' energy: -101.705 flat angles P-C4'-P energy: -66.088 tors. eta vs tors. theta energy: -154.312 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: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1614.036648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.036648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.117169 (E_RNA) where: Base-Base interactions energy: -1163.876 where: short stacking energy: -448.622 Base-Backbone interact. energy: 1.431 local terms energy: -455.672045 where: bonds (distance) C4'-P energy: -88.848 bonds (distance) P-C4' energy: -87.207 flat angles C4'-P-C4' energy: -92.342 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -136.811 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1608.306212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.306212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.952767 (E_RNA) where: Base-Base interactions energy: -1169.744 where: short stacking energy: -451.735 Base-Backbone interact. energy: -0.914 local terms energy: -440.293917 where: bonds (distance) C4'-P energy: -78.417 bonds (distance) P-C4' energy: -87.690 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -125.806 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1619.365531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.365531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.443579 (E_RNA) where: Base-Base interactions energy: -1185.158 where: short stacking energy: -461.696 Base-Backbone interact. energy: 4.266 local terms energy: -445.550799 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -95.743 flat angles P-C4'-P energy: -76.351 tors. eta vs tors. theta energy: -146.278 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1593.037489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.037489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.548686 (E_RNA) where: Base-Base interactions energy: -1180.876 where: short stacking energy: -458.495 Base-Backbone interact. energy: 0.303 local terms energy: -414.975634 where: bonds (distance) C4'-P energy: -83.732 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -135.576 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1925.920644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.920644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.574036 (E_RNA) where: Base-Base interactions energy: -1379.604 where: short stacking energy: -562.968 Base-Backbone interact. energy: -0.482 local terms energy: -546.487841 where: bonds (distance) C4'-P energy: -96.962 bonds (distance) P-C4' energy: -80.106 flat angles C4'-P-C4' energy: -121.538 flat angles P-C4'-P energy: -76.749 tors. eta vs tors. theta energy: -171.133 Dist. restrs. and SS energy: 0.653 (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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1880.095856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.095856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.214286 (E_RNA) where: Base-Base interactions energy: -1337.722 where: short stacking energy: -546.362 Base-Backbone interact. energy: -0.283 local terms energy: -543.210243 where: bonds (distance) C4'-P energy: -89.478 bonds (distance) P-C4' energy: -93.664 flat angles C4'-P-C4' energy: -103.612 flat angles P-C4'-P energy: -88.930 tors. eta vs tors. theta energy: -167.527 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1868.341491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.341491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.039141 (E_RNA) where: Base-Base interactions energy: -1337.377 where: short stacking energy: -546.521 Base-Backbone interact. energy: -0.146 local terms energy: -531.515734 where: bonds (distance) C4'-P energy: -91.686 bonds (distance) P-C4' energy: -82.233 flat angles C4'-P-C4' energy: -114.018 flat angles P-C4'-P energy: -69.344 tors. eta vs tors. theta energy: -174.234 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1811.590668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.590668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.517506 (E_RNA) where: Base-Base interactions energy: -1302.701 where: short stacking energy: -521.010 Base-Backbone interact. energy: -0.640 local terms energy: -509.175930 where: bonds (distance) C4'-P energy: -96.674 bonds (distance) P-C4' energy: -74.502 flat angles C4'-P-C4' energy: -105.859 flat angles P-C4'-P energy: -76.888 tors. eta vs tors. theta energy: -155.253 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1752.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.149771 (E_RNA) where: Base-Base interactions energy: -1260.261 where: short stacking energy: -497.865 Base-Backbone interact. energy: 1.295 local terms energy: -495.183971 where: bonds (distance) C4'-P energy: -99.970 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -109.357 flat angles P-C4'-P energy: -66.051 tors. eta vs tors. theta energy: -152.777 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1758.580530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.580530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.775350 (E_RNA) where: Base-Base interactions energy: -1265.229 where: short stacking energy: -496.579 Base-Backbone interact. energy: -1.260 local terms energy: -494.286265 where: bonds (distance) C4'-P energy: -88.645 bonds (distance) P-C4' energy: -85.109 flat angles C4'-P-C4' energy: -103.920 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -149.122 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1634.287850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.287850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.785818 (E_RNA) where: Base-Base interactions energy: -1182.140 where: short stacking energy: -464.479 Base-Backbone interact. energy: -0.659 local terms energy: -453.986379 where: bonds (distance) C4'-P energy: -76.737 bonds (distance) P-C4' energy: -95.131 flat angles C4'-P-C4' energy: -82.491 flat angles P-C4'-P energy: -65.012 tors. eta vs tors. theta energy: -134.615 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1603.776986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.776986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.820088 (E_RNA) where: Base-Base interactions energy: -1170.624 where: short stacking energy: -459.245 Base-Backbone interact. energy: 0.681 local terms energy: -440.876840 where: bonds (distance) C4'-P energy: -73.724 bonds (distance) P-C4' energy: -94.072 flat angles C4'-P-C4' energy: -99.676 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -129.328 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. 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: -1619.376478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.376478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.638840 (E_RNA) where: Base-Base interactions energy: -1171.602 where: short stacking energy: -466.573 Base-Backbone interact. energy: -0.480 local terms energy: -453.556929 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -82.756 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -144.512 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: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1624.715171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.715171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.371622 (E_RNA) where: Base-Base interactions energy: -1195.364 where: short stacking energy: -467.671 Base-Backbone interact. energy: 1.968 local terms energy: -433.975124 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -86.718 flat angles C4'-P-C4' energy: -86.725 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -139.169 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1930.973733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.973733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.144846 (E_RNA) where: Base-Base interactions energy: -1361.471 where: short stacking energy: -558.430 Base-Backbone interact. energy: -0.368 local terms energy: -570.305779 where: bonds (distance) C4'-P energy: -98.237 bonds (distance) P-C4' energy: -90.441 flat angles C4'-P-C4' energy: -115.564 flat angles P-C4'-P energy: -93.591 tors. eta vs tors. theta energy: -172.473 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1903.413406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.413406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.116409 (E_RNA) where: Base-Base interactions energy: -1356.824 where: short stacking energy: -553.048 Base-Backbone interact. energy: 0.309 local terms energy: -547.601840 where: bonds (distance) C4'-P energy: -95.225 bonds (distance) P-C4' energy: -96.215 flat angles C4'-P-C4' energy: -110.700 flat angles P-C4'-P energy: -71.761 tors. eta vs tors. theta energy: -173.700 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1870.874026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.874026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.237340 (E_RNA) where: Base-Base interactions energy: -1315.473 where: short stacking energy: -538.133 Base-Backbone interact. energy: -0.606 local terms energy: -556.158335 where: bonds (distance) C4'-P energy: -100.499 bonds (distance) P-C4' energy: -89.630 flat angles C4'-P-C4' energy: -117.790 flat angles P-C4'-P energy: -79.842 tors. eta vs tors. theta energy: -168.398 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1843.123998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.123998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.383332 (E_RNA) where: Base-Base interactions energy: -1310.990 where: short stacking energy: -529.285 Base-Backbone interact. energy: -1.417 local terms energy: -531.976794 where: bonds (distance) C4'-P energy: -87.222 bonds (distance) P-C4' energy: -100.509 flat angles C4'-P-C4' energy: -112.759 flat angles P-C4'-P energy: -73.021 tors. eta vs tors. theta energy: -158.466 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1786.381985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.381985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.395310 (E_RNA) where: Base-Base interactions energy: -1296.346 where: short stacking energy: -528.006 Base-Backbone interact. energy: 0.058 local terms energy: -492.107512 where: bonds (distance) C4'-P energy: -79.045 bonds (distance) P-C4' energy: -81.407 flat angles C4'-P-C4' energy: -99.988 flat angles P-C4'-P energy: -73.257 tors. eta vs tors. theta energy: -158.411 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1731.819722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.819722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.129508 (E_RNA) where: Base-Base interactions energy: -1229.378 where: short stacking energy: -488.123 Base-Backbone interact. energy: -1.388 local terms energy: -503.363655 where: bonds (distance) C4'-P energy: -92.275 bonds (distance) P-C4' energy: -89.487 flat angles C4'-P-C4' energy: -102.963 flat angles P-C4'-P energy: -80.170 tors. eta vs tors. theta energy: -138.468 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1675.873290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.873290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.763086 (E_RNA) where: Base-Base interactions energy: -1222.172 where: short stacking energy: -470.306 Base-Backbone interact. energy: 1.512 local terms energy: -459.102711 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -86.553 flat angles C4'-P-C4' energy: -90.920 flat angles P-C4'-P energy: -70.530 tors. eta vs tors. theta energy: -141.359 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1618.240649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.240649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.827115 (E_RNA) where: Base-Base interactions energy: -1166.606 where: short stacking energy: -462.169 Base-Backbone interact. energy: -1.063 local terms energy: -455.158292 where: bonds (distance) C4'-P energy: -81.700 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -103.851 flat angles P-C4'-P energy: -63.793 tors. eta vs tors. theta energy: -140.862 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1608.697154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.697154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.951205 (E_RNA) where: Base-Base interactions energy: -1174.405 where: short stacking energy: -455.823 Base-Backbone interact. energy: -1.064 local terms energy: -437.482047 where: bonds (distance) C4'-P energy: -72.878 bonds (distance) P-C4' energy: -86.977 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -144.778 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1634.999176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.999176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.028839 (E_RNA) where: Base-Base interactions energy: -1169.351 where: short stacking energy: -455.840 Base-Backbone interact. energy: -0.589 local terms energy: -467.088878 where: bonds (distance) C4'-P energy: -83.947 bonds (distance) P-C4' energy: -85.247 flat angles C4'-P-C4' energy: -92.420 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -144.826 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1937.175321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.175321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.031735 (E_RNA) where: Base-Base interactions energy: -1375.701 where: short stacking energy: -572.819 Base-Backbone interact. energy: -0.670 local terms energy: -561.661206 where: bonds (distance) C4'-P energy: -99.907 bonds (distance) P-C4' energy: -90.688 flat angles C4'-P-C4' energy: -113.994 flat angles P-C4'-P energy: -81.978 tors. eta vs tors. theta energy: -175.095 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1920.016300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.016300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.584473 (E_RNA) where: Base-Base interactions energy: -1360.190 where: short stacking energy: -562.590 Base-Backbone interact. energy: -0.027 local terms energy: -561.366808 where: bonds (distance) C4'-P energy: -91.679 bonds (distance) P-C4' energy: -103.186 flat angles C4'-P-C4' energy: -114.948 flat angles P-C4'-P energy: -82.294 tors. eta vs tors. theta energy: -169.260 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1856.976512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.976512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.821197 (E_RNA) where: Base-Base interactions energy: -1335.164 where: short stacking energy: -548.108 Base-Backbone interact. energy: 0.923 local terms energy: -524.580287 where: bonds (distance) C4'-P energy: -82.801 bonds (distance) P-C4' energy: -87.845 flat angles C4'-P-C4' energy: -111.845 flat angles P-C4'-P energy: -74.660 tors. eta vs tors. theta energy: -167.429 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: 38 Temperature: 1.050000 Total energy: -1813.631128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.631128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.280091 (E_RNA) where: Base-Base interactions energy: -1293.203 where: short stacking energy: -515.833 Base-Backbone interact. energy: -0.796 local terms energy: -521.281372 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -92.570 flat angles C4'-P-C4' energy: -105.084 flat angles P-C4'-P energy: -79.393 tors. eta vs tors. theta energy: -162.242 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1792.238147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.238147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.498223 (E_RNA) where: Base-Base interactions energy: -1297.977 where: short stacking energy: -514.910 Base-Backbone interact. energy: -1.356 local terms energy: -494.164839 where: bonds (distance) C4'-P energy: -85.455 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -112.111 flat angles P-C4'-P energy: -75.503 tors. eta vs tors. theta energy: -148.833 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1730.396736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.396736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.063756 (E_RNA) where: Base-Base interactions energy: -1240.124 where: short stacking energy: -482.418 Base-Backbone interact. energy: -0.907 local terms energy: -491.032277 where: bonds (distance) C4'-P energy: -85.261 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -106.598 flat angles P-C4'-P energy: -75.619 tors. eta vs tors. theta energy: -154.945 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1659.460144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.460144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.869631 (E_RNA) where: Base-Base interactions energy: -1206.483 where: short stacking energy: -461.654 Base-Backbone interact. energy: -0.397 local terms energy: -454.989065 where: bonds (distance) C4'-P energy: -81.266 bonds (distance) P-C4' energy: -75.335 flat angles C4'-P-C4' energy: -97.039 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -137.714 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1644.286228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.286228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.382747 (E_RNA) where: Base-Base interactions energy: -1211.212 where: short stacking energy: -469.890 Base-Backbone interact. energy: -0.884 local terms energy: -434.286484 where: bonds (distance) C4'-P energy: -76.320 bonds (distance) P-C4' energy: -75.640 flat angles C4'-P-C4' energy: -87.231 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -137.547 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1668.760559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.760559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.116930 (E_RNA) where: Base-Base interactions energy: -1206.992 where: short stacking energy: -458.900 Base-Backbone interact. energy: -2.996 local terms energy: -460.128308 where: bonds (distance) C4'-P energy: -78.136 bonds (distance) P-C4' energy: -65.905 flat angles C4'-P-C4' energy: -105.730 flat angles P-C4'-P energy: -67.758 tors. eta vs tors. theta energy: -142.599 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1569.138718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.138718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.211352 (E_RNA) where: Base-Base interactions energy: -1165.439 where: short stacking energy: -448.887 Base-Backbone interact. energy: 7.373 local terms energy: -414.145701 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -81.824 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -132.941 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1933.701259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.701259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.951237 (E_RNA) where: Base-Base interactions energy: -1364.126 where: short stacking energy: -561.167 Base-Backbone interact. energy: -0.191 local terms energy: -570.633751 where: bonds (distance) C4'-P energy: -94.617 bonds (distance) P-C4' energy: -102.663 flat angles C4'-P-C4' energy: -118.873 flat angles P-C4'-P energy: -85.881 tors. eta vs tors. theta energy: -168.600 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1925.700544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.685216 (E_RNA) where: Base-Base interactions energy: -1370.951 where: short stacking energy: -570.127 Base-Backbone interact. energy: 0.936 local terms energy: -556.670346 where: bonds (distance) C4'-P energy: -90.090 bonds (distance) P-C4' energy: -87.612 flat angles C4'-P-C4' energy: -116.839 flat angles P-C4'-P energy: -87.559 tors. eta vs tors. theta energy: -174.570 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1859.622492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.622492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.825327 (E_RNA) where: Base-Base interactions energy: -1344.171 where: short stacking energy: -550.319 Base-Backbone interact. energy: 0.514 local terms energy: -517.167911 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -84.357 flat angles C4'-P-C4' energy: -106.100 flat angles P-C4'-P energy: -77.230 tors. eta vs tors. theta energy: -171.731 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1820.506899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.506899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.435219 (E_RNA) where: Base-Base interactions energy: -1302.172 where: short stacking energy: -533.383 Base-Backbone interact. energy: -0.145 local terms energy: -519.118721 where: bonds (distance) C4'-P energy: -82.765 bonds (distance) P-C4' energy: -89.635 flat angles C4'-P-C4' energy: -106.226 flat angles P-C4'-P energy: -79.887 tors. eta vs tors. theta energy: -160.605 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1769.057575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.057575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.704349 (E_RNA) where: Base-Base interactions energy: -1272.161 where: short stacking energy: -504.539 Base-Backbone interact. energy: -1.008 local terms energy: -497.535084 where: bonds (distance) C4'-P energy: -79.742 bonds (distance) P-C4' energy: -80.436 flat angles C4'-P-C4' energy: -110.792 flat angles P-C4'-P energy: -68.243 tors. eta vs tors. theta energy: -158.321 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1686.392098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.392098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.879437 (E_RNA) where: Base-Base interactions energy: -1225.702 where: short stacking energy: -469.283 Base-Backbone interact. energy: -1.316 local terms energy: -462.861778 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -79.375 flat angles C4'-P-C4' energy: -110.343 flat angles P-C4'-P energy: -62.493 tors. eta vs tors. theta energy: -144.174 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1700.452756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.452756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.914080 (E_RNA) where: Base-Base interactions energy: -1239.794 where: short stacking energy: -492.395 Base-Backbone interact. energy: 1.961 local terms energy: -464.081616 where: bonds (distance) C4'-P energy: -81.281 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -102.855 flat angles P-C4'-P energy: -66.293 tors. eta vs tors. theta energy: -142.650 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1694.737780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.451242 (E_RNA) where: Base-Base interactions energy: -1206.173 where: short stacking energy: -456.419 Base-Backbone interact. energy: -0.400 local terms energy: -490.878043 where: bonds (distance) C4'-P energy: -78.950 bonds (distance) P-C4' energy: -85.514 flat angles C4'-P-C4' energy: -98.152 flat angles P-C4'-P energy: -68.514 tors. eta vs tors. theta energy: -159.748 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1612.643961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.643961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.759143 (E_RNA) where: Base-Base interactions energy: -1178.796 where: short stacking energy: -464.481 Base-Backbone interact. energy: 0.240 local terms energy: -437.203494 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -88.756 flat angles C4'-P-C4' energy: -90.386 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -141.408 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1540.433761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.433761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.268929 (E_RNA) where: Base-Base interactions energy: -1150.370 where: short stacking energy: -443.143 Base-Backbone interact. energy: 4.394 local terms energy: -401.292218 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -89.393 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -133.195 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1915.361293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.361293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.069785 (E_RNA) where: Base-Base interactions energy: -1361.337 where: short stacking energy: -563.749 Base-Backbone interact. energy: -0.337 local terms energy: -554.396021 where: bonds (distance) C4'-P energy: -92.201 bonds (distance) P-C4' energy: -107.730 flat angles C4'-P-C4' energy: -110.353 flat angles P-C4'-P energy: -79.257 tors. eta vs tors. theta energy: -164.854 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1898.068135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.068135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.539726 (E_RNA) where: Base-Base interactions energy: -1346.410 where: short stacking energy: -536.505 Base-Backbone interact. energy: -1.167 local terms energy: -550.962813 where: bonds (distance) C4'-P energy: -95.077 bonds (distance) P-C4' energy: -97.607 flat angles C4'-P-C4' energy: -112.000 flat angles P-C4'-P energy: -77.217 tors. eta vs tors. theta energy: -169.062 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1869.526946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.526946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.829034 (E_RNA) where: Base-Base interactions energy: -1326.644 where: short stacking energy: -539.158 Base-Backbone interact. energy: -2.334 local terms energy: -541.851687 where: bonds (distance) C4'-P energy: -101.835 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -116.337 flat angles P-C4'-P energy: -79.983 tors. eta vs tors. theta energy: -171.195 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1812.889303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.889303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.089350 (E_RNA) where: Base-Base interactions energy: -1292.053 where: short stacking energy: -522.772 Base-Backbone interact. energy: -1.059 local terms energy: -520.976564 where: bonds (distance) C4'-P energy: -83.866 bonds (distance) P-C4' energy: -96.074 flat angles C4'-P-C4' energy: -112.515 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -161.409 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1757.849020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.849020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.856564 (E_RNA) where: Base-Base interactions energy: -1255.945 where: short stacking energy: -506.532 Base-Backbone interact. energy: 0.040 local terms energy: -503.951321 where: bonds (distance) C4'-P energy: -78.924 bonds (distance) P-C4' energy: -90.408 flat angles C4'-P-C4' energy: -96.176 flat angles P-C4'-P energy: -72.275 tors. eta vs tors. theta energy: -166.168 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1675.777598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.777598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.474966 (E_RNA) where: Base-Base interactions energy: -1196.746 where: short stacking energy: -454.378 Base-Backbone interact. energy: -1.135 local terms energy: -479.594682 where: bonds (distance) C4'-P energy: -79.824 bonds (distance) P-C4' energy: -77.326 flat angles C4'-P-C4' energy: -109.522 flat angles P-C4'-P energy: -71.045 tors. eta vs tors. theta energy: -141.877 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1726.313205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.313205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.067432 (E_RNA) where: Base-Base interactions energy: -1228.141 where: short stacking energy: -485.470 Base-Backbone interact. energy: -0.755 local terms energy: -499.171242 where: bonds (distance) C4'-P energy: -90.001 bonds (distance) P-C4' energy: -91.007 flat angles C4'-P-C4' energy: -100.753 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -152.722 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1673.530382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.530382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.763084 (E_RNA) where: Base-Base interactions energy: -1190.063 where: short stacking energy: -478.099 Base-Backbone interact. energy: -0.328 local terms energy: -486.371894 where: bonds (distance) C4'-P energy: -80.981 bonds (distance) P-C4' energy: -85.210 flat angles C4'-P-C4' energy: -102.491 flat angles P-C4'-P energy: -70.311 tors. eta vs tors. theta energy: -147.378 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1610.235147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.235147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.235978 (E_RNA) where: Base-Base interactions energy: -1178.263 where: short stacking energy: -446.892 Base-Backbone interact. energy: -0.469 local terms energy: -433.503571 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -78.256 flat angles C4'-P-C4' energy: -87.127 flat angles P-C4'-P energy: -55.200 tors. eta vs tors. theta energy: -141.362 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1545.663217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.663217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.464650 (E_RNA) where: Base-Base interactions energy: -1139.249 where: short stacking energy: -448.151 Base-Backbone interact. energy: 0.444 local terms energy: -415.658986 where: bonds (distance) C4'-P energy: -70.383 bonds (distance) P-C4' energy: -69.419 flat angles C4'-P-C4' energy: -87.481 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -140.859 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1939.288390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.288390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.965169 (E_RNA) where: Base-Base interactions energy: -1366.017 where: short stacking energy: -571.101 Base-Backbone interact. energy: 3.705 local terms energy: -578.653211 where: bonds (distance) C4'-P energy: -100.244 bonds (distance) P-C4' energy: -96.318 flat angles C4'-P-C4' energy: -118.222 flat angles P-C4'-P energy: -87.781 tors. eta vs tors. theta energy: -176.089 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1889.424071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.424071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.445203 (E_RNA) where: Base-Base interactions energy: -1351.341 where: short stacking energy: -537.906 Base-Backbone interact. energy: -0.677 local terms energy: -538.427339 where: bonds (distance) C4'-P energy: -79.617 bonds (distance) P-C4' energy: -100.809 flat angles C4'-P-C4' energy: -108.922 flat angles P-C4'-P energy: -87.145 tors. eta vs tors. theta energy: -161.934 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1874.754761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.754761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.172100 (E_RNA) where: Base-Base interactions energy: -1325.198 where: short stacking energy: -536.918 Base-Backbone interact. energy: -1.266 local terms energy: -549.708330 where: bonds (distance) C4'-P energy: -94.185 bonds (distance) P-C4' energy: -88.222 flat angles C4'-P-C4' energy: -119.559 flat angles P-C4'-P energy: -84.923 tors. eta vs tors. theta energy: -162.819 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1826.946119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.946119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.099824 (E_RNA) where: Base-Base interactions energy: -1301.242 where: short stacking energy: -523.873 Base-Backbone interact. energy: -0.795 local terms energy: -526.062173 where: bonds (distance) C4'-P energy: -91.015 bonds (distance) P-C4' energy: -95.032 flat angles C4'-P-C4' energy: -109.495 flat angles P-C4'-P energy: -73.070 tors. eta vs tors. theta energy: -157.450 Dist. restrs. and SS energy: 1.154 (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: 41 Temperature: 1.100000 Total energy: -1773.205426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.205426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.444226 (E_RNA) where: Base-Base interactions energy: -1294.691 where: short stacking energy: -515.201 Base-Backbone interact. energy: -1.932 local terms energy: -477.821377 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -90.903 flat angles C4'-P-C4' energy: -102.788 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -152.692 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1775.325963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.325963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.137155 (E_RNA) where: Base-Base interactions energy: -1265.832 where: short stacking energy: -508.513 Base-Backbone interact. energy: -0.778 local terms energy: -509.527341 where: bonds (distance) C4'-P energy: -83.871 bonds (distance) P-C4' energy: -90.887 flat angles C4'-P-C4' energy: -100.529 flat angles P-C4'-P energy: -78.179 tors. eta vs tors. theta energy: -156.061 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1650.639625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.639625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.029775 (E_RNA) where: Base-Base interactions energy: -1200.262 where: short stacking energy: -467.713 Base-Backbone interact. energy: -1.051 local terms energy: -451.716709 where: bonds (distance) C4'-P energy: -75.429 bonds (distance) P-C4' energy: -79.966 flat angles C4'-P-C4' energy: -99.406 flat angles P-C4'-P energy: -61.441 tors. eta vs tors. theta energy: -135.475 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1648.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.619441 (E_RNA) where: Base-Base interactions energy: -1179.400 where: short stacking energy: -457.081 Base-Backbone interact. energy: -1.239 local terms energy: -470.981321 where: bonds (distance) C4'-P energy: -84.298 bonds (distance) P-C4' energy: -81.366 flat angles C4'-P-C4' energy: -95.302 flat angles P-C4'-P energy: -61.937 tors. eta vs tors. theta energy: -148.079 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1637.243678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.716726 (E_RNA) where: Base-Base interactions energy: -1195.179 where: short stacking energy: -474.328 Base-Backbone interact. energy: -1.099 local terms energy: -449.438280 where: bonds (distance) C4'-P energy: -80.540 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -102.074 flat angles P-C4'-P energy: -54.684 tors. eta vs tors. theta energy: -146.649 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1610.855918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.855918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.945176 (E_RNA) where: Base-Base interactions energy: -1165.927 where: short stacking energy: -454.156 Base-Backbone interact. energy: -1.513 local terms energy: -452.505375 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -76.563 flat angles C4'-P-C4' energy: -94.946 flat angles P-C4'-P energy: -70.105 tors. eta vs tors. theta energy: -137.723 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1944.788792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.788792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.489707 (E_RNA) where: Base-Base interactions energy: -1368.191 where: short stacking energy: -576.959 Base-Backbone interact. energy: -0.059 local terms energy: -578.239297 where: bonds (distance) C4'-P energy: -106.076 bonds (distance) P-C4' energy: -99.283 flat angles C4'-P-C4' energy: -116.873 flat angles P-C4'-P energy: -82.077 tors. eta vs tors. theta energy: -173.930 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1903.419927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.419927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.268111 (E_RNA) where: Base-Base interactions energy: -1347.976 where: short stacking energy: -553.887 Base-Backbone interact. energy: 0.783 local terms energy: -557.074971 where: bonds (distance) C4'-P energy: -94.831 bonds (distance) P-C4' energy: -94.838 flat angles C4'-P-C4' energy: -111.500 flat angles P-C4'-P energy: -83.458 tors. eta vs tors. theta energy: -172.448 Dist. restrs. and SS energy: 0.848 (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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1885.178101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.178101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.071263 (E_RNA) where: Base-Base interactions energy: -1341.202 where: short stacking energy: -549.240 Base-Backbone interact. energy: -0.129 local terms energy: -544.739743 where: bonds (distance) C4'-P energy: -102.795 bonds (distance) P-C4' energy: -86.467 flat angles C4'-P-C4' energy: -108.520 flat angles P-C4'-P energy: -85.379 tors. eta vs tors. theta energy: -161.580 Dist. restrs. and SS energy: 0.893 (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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1824.403737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.403737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.572889 (E_RNA) where: Base-Base interactions energy: -1289.761 where: short stacking energy: -513.888 Base-Backbone interact. energy: 2.384 local terms energy: -538.196703 where: bonds (distance) C4'-P energy: -81.099 bonds (distance) P-C4' energy: -100.221 flat angles C4'-P-C4' energy: -110.746 flat angles P-C4'-P energy: -81.911 tors. eta vs tors. theta energy: -164.220 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1789.998066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.998066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.074230 (E_RNA) where: Base-Base interactions energy: -1301.139 where: short stacking energy: -508.089 Base-Backbone interact. energy: 0.422 local terms energy: -490.357254 where: bonds (distance) C4'-P energy: -91.202 bonds (distance) P-C4' energy: -71.406 flat angles C4'-P-C4' energy: -110.498 flat angles P-C4'-P energy: -68.530 tors. eta vs tors. theta energy: -148.721 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1753.201817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.201817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.518147 (E_RNA) where: Base-Base interactions energy: -1254.640 where: short stacking energy: -498.998 Base-Backbone interact. energy: 3.243 local terms energy: -504.120900 where: bonds (distance) C4'-P energy: -72.026 bonds (distance) P-C4' energy: -84.470 flat angles C4'-P-C4' energy: -114.138 flat angles P-C4'-P energy: -76.149 tors. eta vs tors. theta energy: -157.338 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1689.102125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.102125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.417429 (E_RNA) where: Base-Base interactions energy: -1223.153 where: short stacking energy: -478.815 Base-Backbone interact. energy: -0.393 local terms energy: -467.871082 where: bonds (distance) C4'-P energy: -69.069 bonds (distance) P-C4' energy: -93.561 flat angles C4'-P-C4' energy: -103.737 flat angles P-C4'-P energy: -59.133 tors. eta vs tors. theta energy: -142.372 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1631.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.220319 (E_RNA) where: Base-Base interactions energy: -1164.580 where: short stacking energy: -464.211 Base-Backbone interact. energy: -0.027 local terms energy: -471.613367 where: bonds (distance) C4'-P energy: -86.176 bonds (distance) P-C4' energy: -85.167 flat angles C4'-P-C4' energy: -96.396 flat angles P-C4'-P energy: -60.755 tors. eta vs tors. theta energy: -143.119 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1639.027435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.027435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.276112 (E_RNA) where: Base-Base interactions energy: -1191.365 where: short stacking energy: -478.658 Base-Backbone interact. energy: -0.762 local terms energy: -449.149036 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -76.274 flat angles C4'-P-C4' energy: -95.989 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -143.476 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1589.869868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.869868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.531204 (E_RNA) where: Base-Base interactions energy: -1154.006 where: short stacking energy: -467.728 Base-Backbone interact. energy: -0.503 local terms energy: -440.021442 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -85.385 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -140.964 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1954.592891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.592891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.509550 (E_RNA) where: Base-Base interactions energy: -1370.318 where: short stacking energy: -564.604 Base-Backbone interact. energy: -1.889 local terms energy: -583.301983 where: bonds (distance) C4'-P energy: -98.808 bonds (distance) P-C4' energy: -101.353 flat angles C4'-P-C4' energy: -120.119 flat angles P-C4'-P energy: -85.102 tors. eta vs tors. theta energy: -177.920 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1893.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.258063 (E_RNA) where: Base-Base interactions energy: -1337.753 where: short stacking energy: -540.907 Base-Backbone interact. energy: -0.185 local terms energy: -556.320255 where: bonds (distance) C4'-P energy: -92.316 bonds (distance) P-C4' energy: -105.352 flat angles C4'-P-C4' energy: -106.968 flat angles P-C4'-P energy: -84.668 tors. eta vs tors. theta energy: -167.017 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1863.433331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.433331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.704727 (E_RNA) where: Base-Base interactions energy: -1325.291 where: short stacking energy: -529.644 Base-Backbone interact. energy: -0.221 local terms energy: -539.193005 where: bonds (distance) C4'-P energy: -96.129 bonds (distance) P-C4' energy: -94.863 flat angles C4'-P-C4' energy: -108.942 flat angles P-C4'-P energy: -76.867 tors. eta vs tors. theta energy: -162.393 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1835.683248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.683248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.815604 (E_RNA) where: Base-Base interactions energy: -1295.366 where: short stacking energy: -532.442 Base-Backbone interact. energy: -1.055 local terms energy: -540.394739 where: bonds (distance) C4'-P energy: -83.396 bonds (distance) P-C4' energy: -112.935 flat angles C4'-P-C4' energy: -101.538 flat angles P-C4'-P energy: -70.557 tors. eta vs tors. theta energy: -171.969 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1755.466456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.466456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.276853 (E_RNA) where: Base-Base interactions energy: -1249.077 where: short stacking energy: -496.236 Base-Backbone interact. energy: -0.442 local terms energy: -507.757748 where: bonds (distance) C4'-P energy: -88.515 bonds (distance) P-C4' energy: -91.664 flat angles C4'-P-C4' energy: -109.933 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -156.251 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1763.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.169075 (E_RNA) where: Base-Base interactions energy: -1229.601 where: short stacking energy: -492.272 Base-Backbone interact. energy: -0.642 local terms energy: -535.926363 where: bonds (distance) C4'-P energy: -97.039 bonds (distance) P-C4' energy: -97.982 flat angles C4'-P-C4' energy: -109.221 flat angles P-C4'-P energy: -79.512 tors. eta vs tors. theta energy: -152.173 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1696.460703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.460703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.559883 (E_RNA) where: Base-Base interactions energy: -1217.068 where: short stacking energy: -495.041 Base-Backbone interact. energy: 2.924 local terms energy: -486.415950 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -89.469 flat angles C4'-P-C4' energy: -109.962 flat angles P-C4'-P energy: -60.841 tors. eta vs tors. theta energy: -144.060 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1634.182073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.182073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.634360 (E_RNA) where: Base-Base interactions energy: -1174.488 where: short stacking energy: -448.848 Base-Backbone interact. energy: -0.882 local terms energy: -460.264393 where: bonds (distance) C4'-P energy: -85.550 bonds (distance) P-C4' energy: -86.627 flat angles C4'-P-C4' energy: -88.931 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -139.093 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1627.161153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.161153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.428637 (E_RNA) where: Base-Base interactions energy: -1209.049 where: short stacking energy: -467.386 Base-Backbone interact. energy: 5.465 local terms energy: -425.843879 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -92.793 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -145.988 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1597.499322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.499322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.805171 (E_RNA) where: Base-Base interactions energy: -1149.841 where: short stacking energy: -461.760 Base-Backbone interact. energy: -0.353 local terms energy: -453.610627 where: bonds (distance) C4'-P energy: -74.696 bonds (distance) P-C4' energy: -89.624 flat angles C4'-P-C4' energy: -85.218 flat angles P-C4'-P energy: -59.993 tors. eta vs tors. theta energy: -144.079 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: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1923.677550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.677550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.534268 (E_RNA) where: Base-Base interactions energy: -1356.392 where: short stacking energy: -568.815 Base-Backbone interact. energy: -1.443 local terms energy: -566.698970 where: bonds (distance) C4'-P energy: -94.379 bonds (distance) P-C4' energy: -100.200 flat angles C4'-P-C4' energy: -122.352 flat angles P-C4'-P energy: -83.624 tors. eta vs tors. theta energy: -166.144 Dist. restrs. and SS energy: 0.857 (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: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1898.479139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.479139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.008370 (E_RNA) where: Base-Base interactions energy: -1352.879 where: short stacking energy: -541.734 Base-Backbone interact. energy: -1.450 local terms energy: -544.678987 where: bonds (distance) C4'-P energy: -89.362 bonds (distance) P-C4' energy: -89.340 flat angles C4'-P-C4' energy: -110.304 flat angles P-C4'-P energy: -80.892 tors. eta vs tors. theta energy: -174.780 Dist. restrs. and SS energy: 0.529 (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: 44 Temperature: 1.000000 Total energy: -1855.924813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.924813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.666900 (E_RNA) where: Base-Base interactions energy: -1319.466 where: short stacking energy: -533.937 Base-Backbone interact. energy: -0.687 local terms energy: -536.513685 where: bonds (distance) C4'-P energy: -85.507 bonds (distance) P-C4' energy: -95.045 flat angles C4'-P-C4' energy: -107.556 flat angles P-C4'-P energy: -79.773 tors. eta vs tors. theta energy: -168.633 Dist. restrs. and SS energy: 0.742 (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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1823.205358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.205358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.656721 (E_RNA) where: Base-Base interactions energy: -1281.532 where: short stacking energy: -513.198 Base-Backbone interact. energy: -0.958 local terms energy: -542.167015 where: bonds (distance) C4'-P energy: -93.421 bonds (distance) P-C4' energy: -96.320 flat angles C4'-P-C4' energy: -110.629 flat angles P-C4'-P energy: -79.203 tors. eta vs tors. theta energy: -162.594 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: 44 Temperature: 1.100000 Total energy: -1791.935769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.935769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.847245 (E_RNA) where: Base-Base interactions energy: -1265.776 where: short stacking energy: -497.840 Base-Backbone interact. energy: -0.984 local terms energy: -526.087456 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -97.791 flat angles C4'-P-C4' energy: -114.909 flat angles P-C4'-P energy: -77.840 tors. eta vs tors. theta energy: -157.737 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1742.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.724454 (E_RNA) where: Base-Base interactions energy: -1257.568 where: short stacking energy: -506.475 Base-Backbone interact. energy: 5.644 local terms energy: -492.801225 where: bonds (distance) C4'-P energy: -76.156 bonds (distance) P-C4' energy: -93.390 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -74.098 tors. eta vs tors. theta energy: -158.451 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1689.636968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.636968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.720269 (E_RNA) where: Base-Base interactions energy: -1216.671 where: short stacking energy: -480.779 Base-Backbone interact. energy: 3.803 local terms energy: -478.851879 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -80.434 flat angles C4'-P-C4' energy: -99.901 flat angles P-C4'-P energy: -72.509 tors. eta vs tors. theta energy: -151.507 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1671.291303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.291303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.336052 (E_RNA) where: Base-Base interactions energy: -1230.231 where: short stacking energy: -496.979 Base-Backbone interact. energy: -1.006 local terms energy: -442.099230 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -75.735 flat angles C4'-P-C4' energy: -93.919 flat angles P-C4'-P energy: -61.425 tors. eta vs tors. theta energy: -148.312 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1610.563101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.563101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.314148 (E_RNA) where: Base-Base interactions energy: -1162.298 where: short stacking energy: -437.129 Base-Backbone interact. energy: -0.589 local terms energy: -450.427621 where: bonds (distance) C4'-P energy: -89.727 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -97.790 flat angles P-C4'-P energy: -59.296 tors. eta vs tors. theta energy: -139.286 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: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1581.014674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.014674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.113868 (E_RNA) where: Base-Base interactions energy: -1163.920 where: short stacking energy: -456.226 Base-Backbone interact. energy: 2.590 local terms energy: -435.783922 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -77.125 flat angles C4'-P-C4' energy: -96.376 flat angles P-C4'-P energy: -57.321 tors. eta vs tors. theta energy: -137.034 Dist. restrs. and SS energy: 16.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1911.962208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.962208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.893195 (E_RNA) where: Base-Base interactions energy: -1340.921 where: short stacking energy: -540.642 Base-Backbone interact. energy: -0.453 local terms energy: -572.518934 where: bonds (distance) C4'-P energy: -109.021 bonds (distance) P-C4' energy: -107.792 flat angles C4'-P-C4' energy: -118.551 flat angles P-C4'-P energy: -80.377 tors. eta vs tors. theta energy: -156.778 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1875.958224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.958224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.694916 (E_RNA) where: Base-Base interactions energy: -1320.645 where: short stacking energy: -540.290 Base-Backbone interact. energy: -0.645 local terms energy: -555.405611 where: bonds (distance) C4'-P energy: -82.439 bonds (distance) P-C4' energy: -100.257 flat angles C4'-P-C4' energy: -121.658 flat angles P-C4'-P energy: -84.472 tors. eta vs tors. theta energy: -166.580 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1854.268026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.268026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.294243 (E_RNA) where: Base-Base interactions energy: -1341.969 where: short stacking energy: -558.362 Base-Backbone interact. energy: -0.828 local terms energy: -512.497786 where: bonds (distance) C4'-P energy: -88.085 bonds (distance) P-C4' energy: -81.250 flat angles C4'-P-C4' energy: -103.569 flat angles P-C4'-P energy: -70.328 tors. eta vs tors. theta energy: -169.265 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1836.519456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.519456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.232979 (E_RNA) where: Base-Base interactions energy: -1306.695 where: short stacking energy: -525.936 Base-Backbone interact. energy: -0.423 local terms energy: -530.114516 where: bonds (distance) C4'-P energy: -96.401 bonds (distance) P-C4' energy: -83.795 flat angles C4'-P-C4' energy: -107.038 flat angles P-C4'-P energy: -81.577 tors. eta vs tors. theta energy: -161.304 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1789.152899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.152899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.863441 (E_RNA) where: Base-Base interactions energy: -1296.104 where: short stacking energy: -512.303 Base-Backbone interact. energy: 1.147 local terms energy: -494.905566 where: bonds (distance) C4'-P energy: -87.755 bonds (distance) P-C4' energy: -79.033 flat angles C4'-P-C4' energy: -102.657 flat angles P-C4'-P energy: -71.100 tors. eta vs tors. theta energy: -154.361 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1769.381215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.381215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.350250 (E_RNA) where: Base-Base interactions energy: -1259.995 where: short stacking energy: -497.528 Base-Backbone interact. energy: 6.711 local terms energy: -517.066635 where: bonds (distance) C4'-P energy: -89.546 bonds (distance) P-C4' energy: -93.893 flat angles C4'-P-C4' energy: -105.930 flat angles P-C4'-P energy: -73.477 tors. eta vs tors. theta energy: -154.219 Dist. restrs. and SS energy: 0.969 (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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1697.832880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.832880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.413480 (E_RNA) where: Base-Base interactions energy: -1222.007 where: short stacking energy: -480.530 Base-Backbone interact. energy: -0.797 local terms energy: -476.610043 where: bonds (distance) C4'-P energy: -73.627 bonds (distance) P-C4' energy: -91.508 flat angles C4'-P-C4' energy: -102.051 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -150.319 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1693.272540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.272540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.692748 (E_RNA) where: Base-Base interactions energy: -1225.053 where: short stacking energy: -486.886 Base-Backbone interact. energy: -1.025 local terms energy: -468.614394 where: bonds (distance) C4'-P energy: -72.850 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -93.332 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -152.993 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1622.328103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.328103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.217351 (E_RNA) where: Base-Base interactions energy: -1150.221 where: short stacking energy: -445.468 Base-Backbone interact. energy: -1.873 local terms energy: -473.123354 where: bonds (distance) C4'-P energy: -87.875 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -97.228 flat angles P-C4'-P energy: -70.489 tors. eta vs tors. theta energy: -142.061 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1557.359357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.359357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.694766 (E_RNA) where: Base-Base interactions energy: -1151.286 where: short stacking energy: -470.765 Base-Backbone interact. energy: 3.408 local terms energy: -414.816226 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -66.351 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -63.474 tors. eta vs tors. theta energy: -150.423 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1916.846891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.846891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.782953 (E_RNA) where: Base-Base interactions energy: -1372.000 where: short stacking energy: -551.377 Base-Backbone interact. energy: -0.795 local terms energy: -544.987336 where: bonds (distance) C4'-P energy: -83.617 bonds (distance) P-C4' energy: -101.114 flat angles C4'-P-C4' energy: -116.587 flat angles P-C4'-P energy: -74.401 tors. eta vs tors. theta energy: -169.268 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1881.095311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.095311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.912942 (E_RNA) where: Base-Base interactions energy: -1338.513 where: short stacking energy: -543.247 Base-Backbone interact. energy: -0.991 local terms energy: -543.409650 where: bonds (distance) C4'-P energy: -97.168 bonds (distance) P-C4' energy: -93.297 flat angles C4'-P-C4' energy: -109.009 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -162.277 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1835.184573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.184573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.885991 (E_RNA) where: Base-Base interactions energy: -1315.232 where: short stacking energy: -512.990 Base-Backbone interact. energy: -0.288 local terms energy: -521.366822 where: bonds (distance) C4'-P energy: -88.853 bonds (distance) P-C4' energy: -81.591 flat angles C4'-P-C4' energy: -109.796 flat angles P-C4'-P energy: -74.522 tors. eta vs tors. theta energy: -166.604 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1836.033418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.033418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.478220 (E_RNA) where: Base-Base interactions energy: -1307.555 where: short stacking energy: -532.169 Base-Backbone interact. energy: 0.537 local terms energy: -530.460533 where: bonds (distance) C4'-P energy: -92.253 bonds (distance) P-C4' energy: -92.678 flat angles C4'-P-C4' energy: -105.427 flat angles P-C4'-P energy: -78.634 tors. eta vs tors. theta energy: -161.468 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1796.036406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.036406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.871113 (E_RNA) where: Base-Base interactions energy: -1286.594 where: short stacking energy: -513.589 Base-Backbone interact. energy: -0.605 local terms energy: -509.671933 where: bonds (distance) C4'-P energy: -79.954 bonds (distance) P-C4' energy: -84.297 flat angles C4'-P-C4' energy: -102.438 flat angles P-C4'-P energy: -73.719 tors. eta vs tors. theta energy: -169.265 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1733.547281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.547281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.082866 (E_RNA) where: Base-Base interactions energy: -1250.098 where: short stacking energy: -491.734 Base-Backbone interact. energy: 1.452 local terms energy: -486.436768 where: bonds (distance) C4'-P energy: -85.433 bonds (distance) P-C4' energy: -73.082 flat angles C4'-P-C4' energy: -109.445 flat angles P-C4'-P energy: -61.840 tors. eta vs tors. theta energy: -156.638 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1721.968357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.968357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.207472 (E_RNA) where: Base-Base interactions energy: -1244.477 where: short stacking energy: -488.716 Base-Backbone interact. energy: 0.750 local terms energy: -480.480867 where: bonds (distance) C4'-P energy: -79.616 bonds (distance) P-C4' energy: -88.699 flat angles C4'-P-C4' energy: -100.438 flat angles P-C4'-P energy: -63.931 tors. eta vs tors. theta energy: -147.797 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1647.865584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.865584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.751344 (E_RNA) where: Base-Base interactions energy: -1209.125 where: short stacking energy: -467.315 Base-Backbone interact. energy: 3.128 local terms energy: -444.754736 where: bonds (distance) C4'-P energy: -66.585 bonds (distance) P-C4' energy: -71.997 flat angles C4'-P-C4' energy: -99.748 flat angles P-C4'-P energy: -59.026 tors. eta vs tors. theta energy: -147.398 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1647.710806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.710806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.171844 (E_RNA) where: Base-Base interactions energy: -1191.118 where: short stacking energy: -465.968 Base-Backbone interact. energy: -1.446 local terms energy: -456.607886 where: bonds (distance) C4'-P energy: -81.105 bonds (distance) P-C4' energy: -75.914 flat angles C4'-P-C4' energy: -92.475 flat angles P-C4'-P energy: -66.128 tors. eta vs tors. theta energy: -140.986 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1575.685607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.685607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.084193 (E_RNA) where: Base-Base interactions energy: -1155.905 where: short stacking energy: -452.569 Base-Backbone interact. energy: 1.726 local terms energy: -424.905879 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -80.658 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -139.898 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1948.800971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.800971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.746941 (E_RNA) where: Base-Base interactions energy: -1377.654 where: short stacking energy: -559.585 Base-Backbone interact. energy: -0.020 local terms energy: -572.072805 where: bonds (distance) C4'-P energy: -99.331 bonds (distance) P-C4' energy: -96.361 flat angles C4'-P-C4' energy: -121.145 flat angles P-C4'-P energy: -85.839 tors. eta vs tors. theta energy: -169.397 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1904.375515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.375515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.838952 (E_RNA) where: Base-Base interactions energy: -1330.480 where: short stacking energy: -541.833 Base-Backbone interact. energy: -0.256 local terms energy: -574.103067 where: bonds (distance) C4'-P energy: -104.520 bonds (distance) P-C4' energy: -92.805 flat angles C4'-P-C4' energy: -119.041 flat angles P-C4'-P energy: -91.071 tors. eta vs tors. theta energy: -166.667 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1861.416408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.416408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.044968 (E_RNA) where: Base-Base interactions energy: -1331.995 where: short stacking energy: -545.525 Base-Backbone interact. energy: -0.259 local terms energy: -529.791105 where: bonds (distance) C4'-P energy: -85.561 bonds (distance) P-C4' energy: -86.497 flat angles C4'-P-C4' energy: -109.714 flat angles P-C4'-P energy: -82.539 tors. eta vs tors. theta energy: -165.481 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1831.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.394501 (E_RNA) where: Base-Base interactions energy: -1305.737 where: short stacking energy: -523.544 Base-Backbone interact. energy: 0.378 local terms energy: -527.035660 where: bonds (distance) C4'-P energy: -85.231 bonds (distance) P-C4' energy: -90.706 flat angles C4'-P-C4' energy: -115.495 flat angles P-C4'-P energy: -74.948 tors. eta vs tors. theta energy: -160.656 Dist. restrs. and SS energy: 1.030 (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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1793.708988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.708988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.033062 (E_RNA) where: Base-Base interactions energy: -1278.168 where: short stacking energy: -521.997 Base-Backbone interact. energy: 0.568 local terms energy: -517.433211 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -104.416 flat angles P-C4'-P energy: -83.023 tors. eta vs tors. theta energy: -161.756 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1735.677781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.677781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.997571 (E_RNA) where: Base-Base interactions energy: -1257.820 where: short stacking energy: -504.506 Base-Backbone interact. energy: -0.568 local terms energy: -478.609272 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -98.685 flat angles P-C4'-P energy: -70.646 tors. eta vs tors. theta energy: -155.286 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1677.635489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.635489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.685577 (E_RNA) where: Base-Base interactions energy: -1196.538 where: short stacking energy: -483.208 Base-Backbone interact. energy: 1.446 local terms energy: -489.593237 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -77.586 flat angles C4'-P-C4' energy: -96.832 flat angles P-C4'-P energy: -66.556 tors. eta vs tors. theta energy: -148.665 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1645.968231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.968231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.698610 (E_RNA) where: Base-Base interactions energy: -1178.544 where: short stacking energy: -453.687 Base-Backbone interact. energy: -1.447 local terms energy: -468.707552 where: bonds (distance) C4'-P energy: -75.164 bonds (distance) P-C4' energy: -88.366 flat angles C4'-P-C4' energy: -102.381 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -143.368 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1668.832603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.832603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.696873 (E_RNA) where: Base-Base interactions energy: -1220.804 where: short stacking energy: -486.461 Base-Backbone interact. energy: -2.110 local terms energy: -448.783351 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -97.103 flat angles P-C4'-P energy: -64.612 tors. eta vs tors. theta energy: -141.987 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1607.716986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.716986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.586151 (E_RNA) where: Base-Base interactions energy: -1137.855 where: short stacking energy: -446.419 Base-Backbone interact. energy: 0.800 local terms energy: -475.530727 where: bonds (distance) C4'-P energy: -85.753 bonds (distance) P-C4' energy: -72.107 flat angles C4'-P-C4' energy: -95.743 flat angles P-C4'-P energy: -72.674 tors. eta vs tors. theta energy: -149.254 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1945.918076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.918076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.655201 (E_RNA) where: Base-Base interactions energy: -1382.943 where: short stacking energy: -565.640 Base-Backbone interact. energy: -2.646 local terms energy: -561.065648 where: bonds (distance) C4'-P energy: -95.598 bonds (distance) P-C4' energy: -95.516 flat angles C4'-P-C4' energy: -116.314 flat angles P-C4'-P energy: -80.224 tors. eta vs tors. theta energy: -173.413 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1884.776727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.776727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.868290 (E_RNA) where: Base-Base interactions energy: -1333.917 where: short stacking energy: -538.497 Base-Backbone interact. energy: -0.527 local terms energy: -551.425119 where: bonds (distance) C4'-P energy: -94.527 bonds (distance) P-C4' energy: -95.330 flat angles C4'-P-C4' energy: -112.999 flat angles P-C4'-P energy: -83.731 tors. eta vs tors. theta energy: -164.838 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1860.953487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.953487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.718828 (E_RNA) where: Base-Base interactions energy: -1321.591 where: short stacking energy: -535.714 Base-Backbone interact. energy: 1.292 local terms energy: -541.420283 where: bonds (distance) C4'-P energy: -96.374 bonds (distance) P-C4' energy: -94.404 flat angles C4'-P-C4' energy: -109.114 flat angles P-C4'-P energy: -74.141 tors. eta vs tors. theta energy: -167.387 Dist. restrs. and SS energy: 0.765 (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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1832.478343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.478343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.146956 (E_RNA) where: Base-Base interactions energy: -1296.423 where: short stacking energy: -524.078 Base-Backbone interact. energy: -1.603 local terms energy: -535.121841 where: bonds (distance) C4'-P energy: -90.511 bonds (distance) P-C4' energy: -102.943 flat angles C4'-P-C4' energy: -108.014 flat angles P-C4'-P energy: -70.218 tors. eta vs tors. theta energy: -163.436 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1773.756433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.756433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.011354 (E_RNA) where: Base-Base interactions energy: -1276.693 where: short stacking energy: -507.924 Base-Backbone interact. energy: -2.225 local terms energy: -496.093081 where: bonds (distance) C4'-P energy: -76.370 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -107.895 flat angles P-C4'-P energy: -69.246 tors. eta vs tors. theta energy: -151.262 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1762.898627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.898627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.786275 (E_RNA) where: Base-Base interactions energy: -1267.741 where: short stacking energy: -505.826 Base-Backbone interact. energy: -0.166 local terms energy: -495.879862 where: bonds (distance) C4'-P energy: -82.022 bonds (distance) P-C4' energy: -90.940 flat angles C4'-P-C4' energy: -98.112 flat angles P-C4'-P energy: -71.932 tors. eta vs tors. theta energy: -152.874 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1702.321090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.321090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.470456 (E_RNA) where: Base-Base interactions energy: -1216.289 where: short stacking energy: -484.516 Base-Backbone interact. energy: -0.930 local terms energy: -489.251616 where: bonds (distance) C4'-P energy: -78.800 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -100.120 flat angles P-C4'-P energy: -74.627 tors. eta vs tors. theta energy: -150.044 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1666.018188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.018188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.470285 (E_RNA) where: Base-Base interactions energy: -1217.571 where: short stacking energy: -478.264 Base-Backbone interact. energy: 0.858 local terms energy: -451.757332 where: bonds (distance) C4'-P energy: -86.587 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -88.011 flat angles P-C4'-P energy: -71.133 tors. eta vs tors. theta energy: -152.644 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1654.982038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.982038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.679901 (E_RNA) where: Base-Base interactions energy: -1174.757 where: short stacking energy: -452.871 Base-Backbone interact. energy: 1.401 local terms energy: -485.323347 where: bonds (distance) C4'-P energy: -92.319 bonds (distance) P-C4' energy: -92.230 flat angles C4'-P-C4' energy: -85.429 flat angles P-C4'-P energy: -65.519 tors. eta vs tors. theta energy: -149.828 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1590.832933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.832933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.771619 (E_RNA) where: Base-Base interactions energy: -1152.431 where: short stacking energy: -437.618 Base-Backbone interact. energy: 0.009 local terms energy: -441.349826 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -71.969 flat angles C4'-P-C4' energy: -90.651 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -139.668 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1933.054044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.054044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.854524 (E_RNA) where: Base-Base interactions energy: -1383.814 where: short stacking energy: -571.381 Base-Backbone interact. energy: -0.266 local terms energy: -549.774654 where: bonds (distance) C4'-P energy: -101.239 bonds (distance) P-C4' energy: -88.558 flat angles C4'-P-C4' energy: -112.805 flat angles P-C4'-P energy: -79.214 tors. eta vs tors. theta energy: -167.959 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1898.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.762987 (E_RNA) where: Base-Base interactions energy: -1333.046 where: short stacking energy: -549.694 Base-Backbone interact. energy: -0.228 local terms energy: -566.489165 where: bonds (distance) C4'-P energy: -106.043 bonds (distance) P-C4' energy: -96.981 flat angles C4'-P-C4' energy: -115.620 flat angles P-C4'-P energy: -77.658 tors. eta vs tors. theta energy: -170.187 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1890.630827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.630827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.552288 (E_RNA) where: Base-Base interactions energy: -1339.722 where: short stacking energy: -537.504 Base-Backbone interact. energy: -0.815 local terms energy: -551.015055 where: bonds (distance) C4'-P energy: -84.138 bonds (distance) P-C4' energy: -107.093 flat angles C4'-P-C4' energy: -114.525 flat angles P-C4'-P energy: -78.826 tors. eta vs tors. theta energy: -166.433 Dist. restrs. and SS energy: 0.921 (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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1830.389880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.389880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.605608 (E_RNA) where: Base-Base interactions energy: -1318.116 where: short stacking energy: -511.104 Base-Backbone interact. energy: -3.052 local terms energy: -513.437135 where: bonds (distance) C4'-P energy: -81.463 bonds (distance) P-C4' energy: -92.176 flat angles C4'-P-C4' energy: -112.027 flat angles P-C4'-P energy: -70.770 tors. eta vs tors. theta energy: -157.000 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1789.800687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.800687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.408650 (E_RNA) where: Base-Base interactions energy: -1297.437 where: short stacking energy: -533.049 Base-Backbone interact. energy: -1.468 local terms energy: -492.503816 where: bonds (distance) C4'-P energy: -74.256 bonds (distance) P-C4' energy: -82.124 flat angles C4'-P-C4' energy: -111.251 flat angles P-C4'-P energy: -67.128 tors. eta vs tors. theta energy: -157.745 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1755.759516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.759516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.247501 (E_RNA) where: Base-Base interactions energy: -1265.393 where: short stacking energy: -503.024 Base-Backbone interact. energy: -0.367 local terms energy: -491.487440 where: bonds (distance) C4'-P energy: -76.941 bonds (distance) P-C4' energy: -90.821 flat angles C4'-P-C4' energy: -96.078 flat angles P-C4'-P energy: -67.846 tors. eta vs tors. theta energy: -159.801 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1717.512573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.512573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.617077 (E_RNA) where: Base-Base interactions energy: -1234.215 where: short stacking energy: -476.294 Base-Backbone interact. energy: 2.766 local terms energy: -488.167939 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -100.865 flat angles P-C4'-P energy: -74.297 tors. eta vs tors. theta energy: -156.144 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1642.989634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.989634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.117348 (E_RNA) where: Base-Base interactions energy: -1188.580 where: short stacking energy: -480.285 Base-Backbone interact. energy: -1.398 local terms energy: -458.138956 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -99.037 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -145.630 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1591.083403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.083403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.109327 (E_RNA) where: Base-Base interactions energy: -1149.817 where: short stacking energy: -445.799 Base-Backbone interact. energy: 0.145 local terms energy: -444.438125 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -74.944 flat angles C4'-P-C4' energy: -102.080 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -136.759 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1614.475875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.475875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.373443 (E_RNA) where: Base-Base interactions energy: -1190.119 where: short stacking energy: -466.464 Base-Backbone interact. energy: -1.596 local terms energy: -425.659326 where: bonds (distance) C4'-P energy: -72.884 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -91.459 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -143.509 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1932.368355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.368355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.764676 (E_RNA) where: Base-Base interactions energy: -1363.407 where: short stacking energy: -565.782 Base-Backbone interact. energy: 0.650 local terms energy: -570.007909 where: bonds (distance) C4'-P energy: -96.370 bonds (distance) P-C4' energy: -100.841 flat angles C4'-P-C4' energy: -114.722 flat angles P-C4'-P energy: -81.497 tors. eta vs tors. theta energy: -176.577 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1898.788621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.788621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.769643 (E_RNA) where: Base-Base interactions energy: -1339.376 where: short stacking energy: -548.700 Base-Backbone interact. energy: -0.273 local terms energy: -560.121033 where: bonds (distance) C4'-P energy: -105.112 bonds (distance) P-C4' energy: -86.617 flat angles C4'-P-C4' energy: -110.450 flat angles P-C4'-P energy: -87.965 tors. eta vs tors. theta energy: -169.976 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1857.948359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.948359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.322790 (E_RNA) where: Base-Base interactions energy: -1337.068 where: short stacking energy: -526.974 Base-Backbone interact. energy: -1.202 local terms energy: -523.052700 where: bonds (distance) C4'-P energy: -93.443 bonds (distance) P-C4' energy: -93.386 flat angles C4'-P-C4' energy: -102.041 flat angles P-C4'-P energy: -80.377 tors. eta vs tors. theta energy: -153.806 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1860.973159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.973159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.876754 (E_RNA) where: Base-Base interactions energy: -1320.924 where: short stacking energy: -534.819 Base-Backbone interact. energy: 0.940 local terms energy: -541.892846 where: bonds (distance) C4'-P energy: -89.399 bonds (distance) P-C4' energy: -86.765 flat angles C4'-P-C4' energy: -115.634 flat angles P-C4'-P energy: -81.179 tors. eta vs tors. theta energy: -168.915 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1788.616726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.616726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.291871 (E_RNA) where: Base-Base interactions energy: -1282.506 where: short stacking energy: -516.822 Base-Backbone interact. energy: -0.162 local terms energy: -506.623671 where: bonds (distance) C4'-P energy: -77.964 bonds (distance) P-C4' energy: -100.628 flat angles C4'-P-C4' energy: -104.914 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -162.293 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1746.840485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.840485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.148700 (E_RNA) where: Base-Base interactions energy: -1256.728 where: short stacking energy: -492.497 Base-Backbone interact. energy: -0.429 local terms energy: -490.991621 where: bonds (distance) C4'-P energy: -88.949 bonds (distance) P-C4' energy: -93.420 flat angles C4'-P-C4' energy: -96.449 flat angles P-C4'-P energy: -61.372 tors. eta vs tors. theta energy: -150.802 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1706.976443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.976443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.077798 (E_RNA) where: Base-Base interactions energy: -1228.991 where: short stacking energy: -481.521 Base-Backbone interact. energy: -1.492 local terms energy: -477.595428 where: bonds (distance) C4'-P energy: -77.752 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -101.044 flat angles P-C4'-P energy: -64.614 tors. eta vs tors. theta energy: -153.307 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1659.256324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.256324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.665633 (E_RNA) where: Base-Base interactions energy: -1185.621 where: short stacking energy: -468.488 Base-Backbone interact. energy: 3.369 local terms energy: -485.413679 where: bonds (distance) C4'-P energy: -82.086 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -94.985 flat angles P-C4'-P energy: -73.191 tors. eta vs tors. theta energy: -153.840 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1611.596176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.596176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.859984 (E_RNA) where: Base-Base interactions energy: -1164.167 where: short stacking energy: -452.557 Base-Backbone interact. energy: 1.728 local terms energy: -453.420800 where: bonds (distance) C4'-P energy: -70.162 bonds (distance) P-C4' energy: -85.546 flat angles C4'-P-C4' energy: -92.928 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -140.609 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1606.790191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.790191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.586581 (E_RNA) where: Base-Base interactions energy: -1209.388 where: short stacking energy: -483.994 Base-Backbone interact. energy: -0.269 local terms energy: -399.930029 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -74.651 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -151.502 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1959.516538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.516538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.162782 (E_RNA) where: Base-Base interactions energy: -1393.573 where: short stacking energy: -562.634 Base-Backbone interact. energy: 1.153 local terms energy: -567.743084 where: bonds (distance) C4'-P energy: -89.476 bonds (distance) P-C4' energy: -99.549 flat angles C4'-P-C4' energy: -122.009 flat angles P-C4'-P energy: -83.933 tors. eta vs tors. theta energy: -172.777 Dist. restrs. and SS energy: 0.646 (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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1899.030520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.030520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.519509 (E_RNA) where: Base-Base interactions energy: -1365.434 where: short stacking energy: -548.354 Base-Backbone interact. energy: -1.706 local terms energy: -533.379753 where: bonds (distance) C4'-P energy: -100.397 bonds (distance) P-C4' energy: -79.743 flat angles C4'-P-C4' energy: -111.477 flat angles P-C4'-P energy: -77.087 tors. eta vs tors. theta energy: -164.676 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1858.918556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.918556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.220739 (E_RNA) where: Base-Base interactions energy: -1310.547 where: short stacking energy: -536.409 Base-Backbone interact. energy: 1.469 local terms energy: -551.142616 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -102.579 flat angles C4'-P-C4' energy: -107.703 flat angles P-C4'-P energy: -76.683 tors. eta vs tors. theta energy: -164.223 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1852.513154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.513154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.770587 (E_RNA) where: Base-Base interactions energy: -1324.093 where: short stacking energy: -529.075 Base-Backbone interact. energy: -0.061 local terms energy: -529.616342 where: bonds (distance) C4'-P energy: -93.137 bonds (distance) P-C4' energy: -87.916 flat angles C4'-P-C4' energy: -111.354 flat angles P-C4'-P energy: -70.155 tors. eta vs tors. theta energy: -167.055 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1816.094601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.094601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.541415 (E_RNA) where: Base-Base interactions energy: -1285.161 where: short stacking energy: -518.161 Base-Backbone interact. energy: -0.171 local terms energy: -532.209149 where: bonds (distance) C4'-P energy: -86.528 bonds (distance) P-C4' energy: -89.582 flat angles C4'-P-C4' energy: -116.200 flat angles P-C4'-P energy: -82.197 tors. eta vs tors. theta energy: -157.702 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1727.613921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.613921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.201988 (E_RNA) where: Base-Base interactions energy: -1241.749 where: short stacking energy: -500.062 Base-Backbone interact. energy: 0.904 local terms energy: -488.357348 where: bonds (distance) C4'-P energy: -86.988 bonds (distance) P-C4' energy: -81.403 flat angles C4'-P-C4' energy: -98.166 flat angles P-C4'-P energy: -68.595 tors. eta vs tors. theta energy: -153.205 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1733.600569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.600569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.905183 (E_RNA) where: Base-Base interactions energy: -1234.632 where: short stacking energy: -480.088 Base-Backbone interact. energy: 1.148 local terms energy: -501.421257 where: bonds (distance) C4'-P energy: -77.698 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -108.864 flat angles P-C4'-P energy: -77.600 tors. eta vs tors. theta energy: -152.154 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1691.372280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.372280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.490599 (E_RNA) where: Base-Base interactions energy: -1201.578 where: short stacking energy: -483.507 Base-Backbone interact. energy: -1.374 local terms energy: -490.537840 where: bonds (distance) C4'-P energy: -89.785 bonds (distance) P-C4' energy: -84.890 flat angles C4'-P-C4' energy: -95.073 flat angles P-C4'-P energy: -64.814 tors. eta vs tors. theta energy: -155.976 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1610.219279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.219279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.076464 (E_RNA) where: Base-Base interactions energy: -1172.661 where: short stacking energy: -477.123 Base-Backbone interact. energy: -1.031 local terms energy: -442.384892 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -96.113 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -149.581 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1625.178627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.178627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.031069 (E_RNA) where: Base-Base interactions energy: -1194.548 where: short stacking energy: -456.567 Base-Backbone interact. energy: -1.849 local terms energy: -430.634297 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -96.808 flat angles P-C4'-P energy: -62.650 tors. eta vs tors. theta energy: -141.011 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1938.100803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.100803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.980682 (E_RNA) where: Base-Base interactions energy: -1379.793 where: short stacking energy: -563.414 Base-Backbone interact. energy: -0.435 local terms energy: -558.752259 where: bonds (distance) C4'-P energy: -87.146 bonds (distance) P-C4' energy: -104.767 flat angles C4'-P-C4' energy: -116.106 flat angles P-C4'-P energy: -79.614 tors. eta vs tors. theta energy: -171.120 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1894.501857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.501857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.376080 (E_RNA) where: Base-Base interactions energy: -1339.679 where: short stacking energy: -551.044 Base-Backbone interact. energy: -1.341 local terms energy: -554.355967 where: bonds (distance) C4'-P energy: -98.150 bonds (distance) P-C4' energy: -87.482 flat angles C4'-P-C4' energy: -115.818 flat angles P-C4'-P energy: -84.200 tors. eta vs tors. theta energy: -168.706 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1887.873965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.873965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.199579 (E_RNA) where: Base-Base interactions energy: -1344.356 where: short stacking energy: -555.072 Base-Backbone interact. energy: -0.162 local terms energy: -544.681787 where: bonds (distance) C4'-P energy: -81.829 bonds (distance) P-C4' energy: -99.485 flat angles C4'-P-C4' energy: -110.318 flat angles P-C4'-P energy: -79.640 tors. eta vs tors. theta energy: -173.410 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1827.097728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.097728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.252503 (E_RNA) where: Base-Base interactions energy: -1318.176 where: short stacking energy: -534.883 Base-Backbone interact. energy: -0.597 local terms energy: -509.479184 where: bonds (distance) C4'-P energy: -87.733 bonds (distance) P-C4' energy: -83.063 flat angles C4'-P-C4' energy: -108.497 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -162.856 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1794.924424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.924424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.917616 (E_RNA) where: Base-Base interactions energy: -1289.996 where: short stacking energy: -513.304 Base-Backbone interact. energy: -0.354 local terms energy: -505.567577 where: bonds (distance) C4'-P energy: -79.267 bonds (distance) P-C4' energy: -91.956 flat angles C4'-P-C4' energy: -98.159 flat angles P-C4'-P energy: -78.159 tors. eta vs tors. theta energy: -158.027 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1743.453008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.453008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.644627 (E_RNA) where: Base-Base interactions energy: -1269.103 where: short stacking energy: -504.721 Base-Backbone interact. energy: -1.130 local terms energy: -475.411521 where: bonds (distance) C4'-P energy: -85.056 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -97.809 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -154.376 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1726.483103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.483103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.284005 (E_RNA) where: Base-Base interactions energy: -1256.498 where: short stacking energy: -486.326 Base-Backbone interact. energy: 2.367 local terms energy: -473.153654 where: bonds (distance) C4'-P energy: -77.124 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -104.777 flat angles P-C4'-P energy: -65.543 tors. eta vs tors. theta energy: -149.345 Dist. restrs. and SS energy: 0.801 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1663.607224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.607224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.998033 (E_RNA) where: Base-Base interactions energy: -1208.065 where: short stacking energy: -483.698 Base-Backbone interact. energy: 1.664 local terms energy: -459.596369 where: bonds (distance) C4'-P energy: -82.565 bonds (distance) P-C4' energy: -81.545 flat angles C4'-P-C4' energy: -103.629 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -135.683 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1646.812301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.812301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.359818 (E_RNA) where: Base-Base interactions energy: -1200.831 where: short stacking energy: -480.316 Base-Backbone interact. energy: -1.195 local terms energy: -450.333811 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -94.043 flat angles P-C4'-P energy: -63.281 tors. eta vs tors. theta energy: -148.083 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1594.403374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.403374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.590800 (E_RNA) where: Base-Base interactions energy: -1155.962 where: short stacking energy: -454.019 Base-Backbone interact. energy: -0.694 local terms energy: -442.934796 where: bonds (distance) C4'-P energy: -77.420 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -93.350 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -149.795 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1920.383527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.383527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.344389 (E_RNA) where: Base-Base interactions energy: -1351.526 where: short stacking energy: -560.178 Base-Backbone interact. energy: 0.523 local terms energy: -570.341645 where: bonds (distance) C4'-P energy: -95.110 bonds (distance) P-C4' energy: -108.925 flat angles C4'-P-C4' energy: -116.844 flat angles P-C4'-P energy: -76.633 tors. eta vs tors. theta energy: -172.829 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1893.178380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.178380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.772436 (E_RNA) where: Base-Base interactions energy: -1330.644 where: short stacking energy: -539.874 Base-Backbone interact. energy: -0.636 local terms energy: -562.493219 where: bonds (distance) C4'-P energy: -98.369 bonds (distance) P-C4' energy: -98.082 flat angles C4'-P-C4' energy: -121.165 flat angles P-C4'-P energy: -82.501 tors. eta vs tors. theta energy: -162.377 Dist. restrs. and SS energy: 0.594 (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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1858.040822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.040822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.939648 (E_RNA) where: Base-Base interactions energy: -1343.831 where: short stacking energy: -549.791 Base-Backbone interact. energy: -0.819 local terms energy: -514.290070 where: bonds (distance) C4'-P energy: -88.643 bonds (distance) P-C4' energy: -77.956 flat angles C4'-P-C4' energy: -103.424 flat angles P-C4'-P energy: -75.349 tors. eta vs tors. theta energy: -168.918 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1812.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.652353 (E_RNA) where: Base-Base interactions energy: -1295.958 where: short stacking energy: -515.145 Base-Backbone interact. energy: 0.323 local terms energy: -518.017576 where: bonds (distance) C4'-P energy: -87.645 bonds (distance) P-C4' energy: -81.986 flat angles C4'-P-C4' energy: -108.572 flat angles P-C4'-P energy: -80.164 tors. eta vs tors. theta energy: -159.651 Dist. restrs. and SS energy: 0.862 (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: 53 Temperature: 1.100000 Total energy: -1787.898917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.898917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.661001 (E_RNA) where: Base-Base interactions energy: -1263.943 where: short stacking energy: -505.171 Base-Backbone interact. energy: 0.599 local terms energy: -526.316743 where: bonds (distance) C4'-P energy: -94.998 bonds (distance) P-C4' energy: -95.215 flat angles C4'-P-C4' energy: -109.948 flat angles P-C4'-P energy: -70.772 tors. eta vs tors. theta energy: -155.383 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1748.860060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.860060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.943170 (E_RNA) where: Base-Base interactions energy: -1232.614 where: short stacking energy: -492.442 Base-Backbone interact. energy: -2.719 local terms energy: -514.610829 where: bonds (distance) C4'-P energy: -85.867 bonds (distance) P-C4' energy: -93.899 flat angles C4'-P-C4' energy: -111.284 flat angles P-C4'-P energy: -68.693 tors. eta vs tors. theta energy: -154.868 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1717.586994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.314623 (E_RNA) where: Base-Base interactions energy: -1241.532 where: short stacking energy: -490.309 Base-Backbone interact. energy: -0.569 local terms energy: -477.213458 where: bonds (distance) C4'-P energy: -85.037 bonds (distance) P-C4' energy: -80.320 flat angles C4'-P-C4' energy: -92.028 flat angles P-C4'-P energy: -67.601 tors. eta vs tors. theta energy: -152.227 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1695.491247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.491247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.014195 (E_RNA) where: Base-Base interactions energy: -1229.256 where: short stacking energy: -472.656 Base-Backbone interact. energy: 1.517 local terms energy: -470.275720 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -96.399 flat angles P-C4'-P energy: -73.157 tors. eta vs tors. theta energy: -147.833 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1642.647884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.647884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.318402 (E_RNA) where: Base-Base interactions energy: -1200.481 where: short stacking energy: -483.092 Base-Backbone interact. energy: 0.368 local terms energy: -450.205356 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -68.757 flat angles C4'-P-C4' energy: -89.021 flat angles P-C4'-P energy: -67.479 tors. eta vs tors. theta energy: -139.061 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1569.719960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.719960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.622743 (E_RNA) where: Base-Base interactions energy: -1119.710 where: short stacking energy: -431.935 Base-Backbone interact. energy: -1.590 local terms energy: -459.322912 where: bonds (distance) C4'-P energy: -77.258 bonds (distance) P-C4' energy: -86.566 flat angles C4'-P-C4' energy: -92.294 flat angles P-C4'-P energy: -69.301 tors. eta vs tors. theta energy: -133.904 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1937.898409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.058284 (E_RNA) where: Base-Base interactions energy: -1373.874 where: short stacking energy: -569.085 Base-Backbone interact. energy: -2.496 local terms energy: -562.688188 where: bonds (distance) C4'-P energy: -99.635 bonds (distance) P-C4' energy: -90.663 flat angles C4'-P-C4' energy: -123.505 flat angles P-C4'-P energy: -76.652 tors. eta vs tors. theta energy: -172.232 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1891.606944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.606944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.338336 (E_RNA) where: Base-Base interactions energy: -1339.794 where: short stacking energy: -537.222 Base-Backbone interact. energy: -0.914 local terms energy: -551.629900 where: bonds (distance) C4'-P energy: -87.827 bonds (distance) P-C4' energy: -90.026 flat angles C4'-P-C4' energy: -113.779 flat angles P-C4'-P energy: -91.816 tors. eta vs tors. theta energy: -168.181 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1858.229427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.229427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.719936 (E_RNA) where: Base-Base interactions energy: -1332.944 where: short stacking energy: -543.870 Base-Backbone interact. energy: -0.294 local terms energy: -525.481632 where: bonds (distance) C4'-P energy: -83.619 bonds (distance) P-C4' energy: -77.100 flat angles C4'-P-C4' energy: -114.685 flat angles P-C4'-P energy: -83.985 tors. eta vs tors. theta energy: -166.093 Dist. restrs. and SS energy: 0.491 (S_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: 54 Temperature: 1.050000 Total energy: -1844.526153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.526153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.539903 (E_RNA) where: Base-Base interactions energy: -1335.643 where: short stacking energy: -543.334 Base-Backbone interact. energy: -0.066 local terms energy: -509.831027 where: bonds (distance) C4'-P energy: -86.598 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -103.215 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -167.582 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1780.537228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.537228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.051209 (E_RNA) where: Base-Base interactions energy: -1278.419 where: short stacking energy: -514.505 Base-Backbone interact. energy: -0.270 local terms energy: -503.363163 where: bonds (distance) C4'-P energy: -86.848 bonds (distance) P-C4' energy: -86.123 flat angles C4'-P-C4' energy: -97.491 flat angles P-C4'-P energy: -79.306 tors. eta vs tors. theta energy: -153.594 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1757.442543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.442543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.994779 (E_RNA) where: Base-Base interactions energy: -1264.690 where: short stacking energy: -500.066 Base-Backbone interact. energy: -1.825 local terms energy: -492.479724 where: bonds (distance) C4'-P energy: -92.060 bonds (distance) P-C4' energy: -76.041 flat angles C4'-P-C4' energy: -100.530 flat angles P-C4'-P energy: -69.788 tors. eta vs tors. theta energy: -154.061 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1723.028160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.028160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.109607 (E_RNA) where: Base-Base interactions energy: -1260.135 where: short stacking energy: -484.273 Base-Backbone interact. energy: -0.609 local terms energy: -463.366129 where: bonds (distance) C4'-P energy: -76.474 bonds (distance) P-C4' energy: -75.047 flat angles C4'-P-C4' energy: -101.005 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -141.937 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1681.723990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.723990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.524367 (E_RNA) where: Base-Base interactions energy: -1213.267 where: short stacking energy: -485.154 Base-Backbone interact. energy: -0.885 local terms energy: -469.372361 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -96.525 flat angles C4'-P-C4' energy: -92.382 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -153.141 Dist. restrs. and SS energy: 1.800 (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: 54 Temperature: 1.300000 Total energy: -1593.323484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.589339 (E_RNA) where: Base-Base interactions energy: -1138.620 where: short stacking energy: -454.028 Base-Backbone interact. energy: -0.713 local terms energy: -466.255958 where: bonds (distance) C4'-P energy: -87.372 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -90.633 flat angles P-C4'-P energy: -67.630 tors. eta vs tors. theta energy: -141.734 Dist. restrs. and SS energy: 12.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1613.818989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.818989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.569889 (E_RNA) where: Base-Base interactions energy: -1182.263 where: short stacking energy: -460.358 Base-Backbone interact. energy: -0.862 local terms energy: -434.445594 where: bonds (distance) C4'-P energy: -71.543 bonds (distance) P-C4' energy: -77.629 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -62.576 tors. eta vs tors. theta energy: -144.026 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1929.620943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.620943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.749157 (E_RNA) where: Base-Base interactions energy: -1362.618 where: short stacking energy: -563.849 Base-Backbone interact. energy: -0.523 local terms energy: -567.607515 where: bonds (distance) C4'-P energy: -95.901 bonds (distance) P-C4' energy: -104.687 flat angles C4'-P-C4' energy: -123.388 flat angles P-C4'-P energy: -72.025 tors. eta vs tors. theta energy: -171.607 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1910.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.846104 (E_RNA) where: Base-Base interactions energy: -1357.675 where: short stacking energy: -541.184 Base-Backbone interact. energy: -0.589 local terms energy: -553.581553 where: bonds (distance) C4'-P energy: -96.971 bonds (distance) P-C4' energy: -99.481 flat angles C4'-P-C4' energy: -113.282 flat angles P-C4'-P energy: -77.723 tors. eta vs tors. theta energy: -166.125 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1857.895103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.895103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.079232 (E_RNA) where: Base-Base interactions energy: -1317.821 where: short stacking energy: -535.819 Base-Backbone interact. energy: 1.321 local terms energy: -542.579259 where: bonds (distance) C4'-P energy: -88.903 bonds (distance) P-C4' energy: -92.761 flat angles C4'-P-C4' energy: -115.473 flat angles P-C4'-P energy: -81.861 tors. eta vs tors. theta energy: -163.581 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: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1856.127290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.127290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.202098 (E_RNA) where: Base-Base interactions energy: -1334.566 where: short stacking energy: -532.723 Base-Backbone interact. energy: -0.034 local terms energy: -522.602419 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -90.572 flat angles C4'-P-C4' energy: -108.735 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -169.553 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1795.701143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.701143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.864474 (E_RNA) where: Base-Base interactions energy: -1288.325 where: short stacking energy: -520.011 Base-Backbone interact. energy: -0.292 local terms energy: -508.247715 where: bonds (distance) C4'-P energy: -85.582 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -103.533 flat angles P-C4'-P energy: -80.532 tors. eta vs tors. theta energy: -159.940 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1741.820380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.820380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.317427 (E_RNA) where: Base-Base interactions energy: -1250.308 where: short stacking energy: -488.064 Base-Backbone interact. energy: -1.086 local terms energy: -491.922590 where: bonds (distance) C4'-P energy: -86.819 bonds (distance) P-C4' energy: -82.611 flat angles C4'-P-C4' energy: -97.988 flat angles P-C4'-P energy: -72.279 tors. eta vs tors. theta energy: -152.226 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1734.248140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.248140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.179794 (E_RNA) where: Base-Base interactions energy: -1251.270 where: short stacking energy: -501.695 Base-Backbone interact. energy: -1.146 local terms energy: -484.763412 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -83.194 flat angles C4'-P-C4' energy: -108.542 flat angles P-C4'-P energy: -73.465 tors. eta vs tors. theta energy: -150.085 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1702.945642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.945642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.297988 (E_RNA) where: Base-Base interactions energy: -1232.506 where: short stacking energy: -495.200 Base-Backbone interact. energy: -2.756 local terms energy: -470.035951 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -84.994 flat angles C4'-P-C4' energy: -98.891 flat angles P-C4'-P energy: -61.622 tors. eta vs tors. theta energy: -155.437 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1591.724638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.724638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.277670 (E_RNA) where: Base-Base interactions energy: -1162.460 where: short stacking energy: -449.851 Base-Backbone interact. energy: -0.221 local terms energy: -435.597151 where: bonds (distance) C4'-P energy: -78.608 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -91.712 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -138.886 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1610.452611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.452611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.184469 (E_RNA) where: Base-Base interactions energy: -1152.462 where: short stacking energy: -452.608 Base-Backbone interact. energy: 6.605 local terms energy: -468.327577 where: bonds (distance) C4'-P energy: -80.671 bonds (distance) P-C4' energy: -77.033 flat angles C4'-P-C4' energy: -104.266 flat angles P-C4'-P energy: -64.646 tors. eta vs tors. theta energy: -141.711 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1925.805819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.805819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.576772 (E_RNA) where: Base-Base interactions energy: -1371.514 where: short stacking energy: -558.861 Base-Backbone interact. energy: 0.378 local terms energy: -555.440857 where: bonds (distance) C4'-P energy: -87.285 bonds (distance) P-C4' energy: -91.919 flat angles C4'-P-C4' energy: -123.214 flat angles P-C4'-P energy: -85.906 tors. eta vs tors. theta energy: -167.117 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1898.029658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.029658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.714336 (E_RNA) where: Base-Base interactions energy: -1351.794 where: short stacking energy: -543.709 Base-Backbone interact. energy: 0.070 local terms energy: -547.990167 where: bonds (distance) C4'-P energy: -96.932 bonds (distance) P-C4' energy: -90.658 flat angles C4'-P-C4' energy: -115.679 flat angles P-C4'-P energy: -79.744 tors. eta vs tors. theta energy: -164.977 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1890.395567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.395567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.151067 (E_RNA) where: Base-Base interactions energy: -1341.548 where: short stacking energy: -542.982 Base-Backbone interact. energy: -0.751 local terms energy: -548.852586 where: bonds (distance) C4'-P energy: -95.144 bonds (distance) P-C4' energy: -96.149 flat angles C4'-P-C4' energy: -112.902 flat angles P-C4'-P energy: -78.178 tors. eta vs tors. theta energy: -166.479 Dist. restrs. and SS energy: 0.756 (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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1856.673816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.673816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.252924 (E_RNA) where: Base-Base interactions energy: -1308.485 where: short stacking energy: -542.054 Base-Backbone interact. energy: -0.267 local terms energy: -549.500085 where: bonds (distance) C4'-P energy: -99.998 bonds (distance) P-C4' energy: -86.558 flat angles C4'-P-C4' energy: -113.433 flat angles P-C4'-P energy: -80.286 tors. eta vs tors. theta energy: -169.226 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1780.644928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.644928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.805512 (E_RNA) where: Base-Base interactions energy: -1280.740 where: short stacking energy: -502.472 Base-Backbone interact. energy: -1.097 local terms energy: -499.968532 where: bonds (distance) C4'-P energy: -78.548 bonds (distance) P-C4' energy: -81.561 flat angles C4'-P-C4' energy: -104.740 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -150.454 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1752.902006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.902006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.301094 (E_RNA) where: Base-Base interactions energy: -1257.092 where: short stacking energy: -503.578 Base-Backbone interact. energy: 0.388 local terms energy: -497.597354 where: bonds (distance) C4'-P energy: -73.980 bonds (distance) P-C4' energy: -84.779 flat angles C4'-P-C4' energy: -107.870 flat angles P-C4'-P energy: -65.256 tors. eta vs tors. theta energy: -165.712 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1725.230367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.230367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.220979 (E_RNA) where: Base-Base interactions energy: -1251.776 where: short stacking energy: -498.895 Base-Backbone interact. energy: 0.115 local terms energy: -475.560218 where: bonds (distance) C4'-P energy: -73.293 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -100.219 flat angles P-C4'-P energy: -67.515 tors. eta vs tors. theta energy: -156.116 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1713.342891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.342891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.565839 (E_RNA) where: Base-Base interactions energy: -1238.064 where: short stacking energy: -482.735 Base-Backbone interact. energy: 0.457 local terms energy: -476.958188 where: bonds (distance) C4'-P energy: -80.938 bonds (distance) P-C4' energy: -74.422 flat angles C4'-P-C4' energy: -95.580 flat angles P-C4'-P energy: -68.133 tors. eta vs tors. theta energy: -157.884 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1666.285015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.285015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.851020 (E_RNA) where: Base-Base interactions energy: -1202.894 where: short stacking energy: -466.764 Base-Backbone interact. energy: -0.180 local terms energy: -469.776403 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -74.141 flat angles C4'-P-C4' energy: -107.263 flat angles P-C4'-P energy: -70.014 tors. eta vs tors. theta energy: -143.755 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1565.941703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.941703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.361407 (E_RNA) where: Base-Base interactions energy: -1144.925 where: short stacking energy: -459.588 Base-Backbone interact. energy: 3.195 local terms energy: -431.631664 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -84.567 flat angles C4'-P-C4' energy: -95.863 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -139.987 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1923.316653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.316653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.085965 (E_RNA) where: Base-Base interactions energy: -1349.708 where: short stacking energy: -553.881 Base-Backbone interact. energy: -0.549 local terms energy: -573.829300 where: bonds (distance) C4'-P energy: -105.801 bonds (distance) P-C4' energy: -110.276 flat angles C4'-P-C4' energy: -115.254 flat angles P-C4'-P energy: -75.008 tors. eta vs tors. theta energy: -167.491 Dist. restrs. and SS energy: 0.769 (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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1887.266363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.266363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.438704 (E_RNA) where: Base-Base interactions energy: -1348.418 where: short stacking energy: -541.828 Base-Backbone interact. energy: -1.827 local terms energy: -538.193507 where: bonds (distance) C4'-P energy: -98.681 bonds (distance) P-C4' energy: -88.845 flat angles C4'-P-C4' energy: -108.113 flat angles P-C4'-P energy: -80.312 tors. eta vs tors. theta energy: -162.242 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1862.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.398714 (E_RNA) where: Base-Base interactions energy: -1325.857 where: short stacking energy: -538.428 Base-Backbone interact. energy: -1.244 local terms energy: -536.297330 where: bonds (distance) C4'-P energy: -96.424 bonds (distance) P-C4' energy: -97.794 flat angles C4'-P-C4' energy: -102.677 flat angles P-C4'-P energy: -77.977 tors. eta vs tors. theta energy: -161.425 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1795.425027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.425027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.867831 (E_RNA) where: Base-Base interactions energy: -1314.371 where: short stacking energy: -518.245 Base-Backbone interact. energy: -1.008 local terms energy: -481.488723 where: bonds (distance) C4'-P energy: -89.783 bonds (distance) P-C4' energy: -79.165 flat angles C4'-P-C4' energy: -93.517 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -153.642 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1803.619800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.619800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.664356 (E_RNA) where: Base-Base interactions energy: -1280.473 where: short stacking energy: -504.836 Base-Backbone interact. energy: 3.010 local terms energy: -527.201426 where: bonds (distance) C4'-P energy: -83.654 bonds (distance) P-C4' energy: -96.483 flat angles C4'-P-C4' energy: -109.322 flat angles P-C4'-P energy: -79.148 tors. eta vs tors. theta energy: -158.595 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1754.421752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.421752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.980562 (E_RNA) where: Base-Base interactions energy: -1262.346 where: short stacking energy: -489.951 Base-Backbone interact. energy: 0.642 local terms energy: -494.276794 where: bonds (distance) C4'-P energy: -86.135 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -107.840 flat angles P-C4'-P energy: -74.900 tors. eta vs tors. theta energy: -154.369 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1730.559881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.559881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.191496 (E_RNA) where: Base-Base interactions energy: -1216.303 where: short stacking energy: -483.003 Base-Backbone interact. energy: -1.117 local terms energy: -514.771684 where: bonds (distance) C4'-P energy: -89.898 bonds (distance) P-C4' energy: -99.895 flat angles C4'-P-C4' energy: -99.809 flat angles P-C4'-P energy: -79.631 tors. eta vs tors. theta energy: -145.539 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1692.799557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.799557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.604742 (E_RNA) where: Base-Base interactions energy: -1212.664 where: short stacking energy: -476.336 Base-Backbone interact. energy: 1.304 local terms energy: -483.245041 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -88.965 flat angles C4'-P-C4' energy: -105.565 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -143.724 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1652.363621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.363621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.462076 (E_RNA) where: Base-Base interactions energy: -1206.336 where: short stacking energy: -477.996 Base-Backbone interact. energy: -1.607 local terms energy: -446.518549 where: bonds (distance) C4'-P energy: -75.513 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -95.949 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -141.049 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1570.018362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.018362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.150859 (E_RNA) where: Base-Base interactions energy: -1156.504 where: short stacking energy: -456.870 Base-Backbone interact. energy: 4.773 local terms energy: -424.419980 where: bonds (distance) C4'-P energy: -80.880 bonds (distance) P-C4' energy: -65.788 flat angles C4'-P-C4' energy: -82.386 flat angles P-C4'-P energy: -65.663 tors. eta vs tors. theta energy: -129.703 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1913.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.195576 (E_RNA) where: Base-Base interactions energy: -1353.369 where: short stacking energy: -542.527 Base-Backbone interact. energy: -0.109 local terms energy: -560.717718 where: bonds (distance) C4'-P energy: -92.631 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -122.189 flat angles P-C4'-P energy: -89.103 tors. eta vs tors. theta energy: -161.199 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1906.697549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.697549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.505654 (E_RNA) where: Base-Base interactions energy: -1365.388 where: short stacking energy: -558.993 Base-Backbone interact. energy: 0.564 local terms energy: -542.681364 where: bonds (distance) C4'-P energy: -89.169 bonds (distance) P-C4' energy: -92.675 flat angles C4'-P-C4' energy: -110.037 flat angles P-C4'-P energy: -80.291 tors. eta vs tors. theta energy: -170.511 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1861.787802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.787802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.594241 (E_RNA) where: Base-Base interactions energy: -1326.875 where: short stacking energy: -536.786 Base-Backbone interact. energy: 3.050 local terms energy: -538.769007 where: bonds (distance) C4'-P energy: -78.890 bonds (distance) P-C4' energy: -104.657 flat angles C4'-P-C4' energy: -116.683 flat angles P-C4'-P energy: -76.379 tors. eta vs tors. theta energy: -162.160 Dist. restrs. and SS energy: 0.806 (S_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: -1795.448991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.448991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.296965 (E_RNA) where: Base-Base interactions energy: -1282.690 where: short stacking energy: -500.198 Base-Backbone interact. energy: -0.853 local terms energy: -512.753321 where: bonds (distance) C4'-P energy: -85.200 bonds (distance) P-C4' energy: -86.047 flat angles C4'-P-C4' energy: -107.594 flat angles P-C4'-P energy: -85.304 tors. eta vs tors. theta energy: -148.608 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1813.292641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.292641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.190735 (E_RNA) where: Base-Base interactions energy: -1294.825 where: short stacking energy: -525.751 Base-Backbone interact. energy: 1.493 local terms energy: -520.859413 where: bonds (distance) C4'-P energy: -92.537 bonds (distance) P-C4' energy: -89.737 flat angles C4'-P-C4' energy: -99.218 flat angles P-C4'-P energy: -64.922 tors. eta vs tors. theta energy: -174.445 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1759.777666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.777666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.779304 (E_RNA) where: Base-Base interactions energy: -1251.554 where: short stacking energy: -489.873 Base-Backbone interact. energy: -1.554 local terms energy: -507.671426 where: bonds (distance) C4'-P energy: -92.273 bonds (distance) P-C4' energy: -92.787 flat angles C4'-P-C4' energy: -105.761 flat angles P-C4'-P energy: -68.370 tors. eta vs tors. theta energy: -148.482 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1729.302668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.302668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.424731 (E_RNA) where: Base-Base interactions energy: -1256.124 where: short stacking energy: -487.268 Base-Backbone interact. energy: -1.341 local terms energy: -473.959503 where: bonds (distance) C4'-P energy: -74.194 bonds (distance) P-C4' energy: -94.258 flat angles C4'-P-C4' energy: -88.628 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -148.145 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1679.357264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.357264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.504472 (E_RNA) where: Base-Base interactions energy: -1240.266 where: short stacking energy: -470.760 Base-Backbone interact. energy: -0.630 local terms energy: -439.608488 where: bonds (distance) C4'-P energy: -79.856 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -98.436 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -136.068 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1655.692219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.692219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.562352 (E_RNA) where: Base-Base interactions energy: -1199.637 where: short stacking energy: -454.662 Base-Backbone interact. energy: -0.043 local terms energy: -458.882508 where: bonds (distance) C4'-P energy: -87.745 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -98.203 flat angles P-C4'-P energy: -64.673 tors. eta vs tors. theta energy: -146.730 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1559.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.583010 (E_RNA) where: Base-Base interactions energy: -1120.104 where: short stacking energy: -444.850 Base-Backbone interact. energy: -1.910 local terms energy: -446.569283 where: bonds (distance) C4'-P energy: -80.671 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -104.349 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -133.838 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1908.917896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.917896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.090334 (E_RNA) where: Base-Base interactions energy: -1345.952 where: short stacking energy: -544.708 Base-Backbone interact. energy: 1.210 local terms energy: -565.347921 where: bonds (distance) C4'-P energy: -99.548 bonds (distance) P-C4' energy: -109.105 flat angles C4'-P-C4' energy: -113.423 flat angles P-C4'-P energy: -82.702 tors. eta vs tors. theta energy: -160.570 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1897.180891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.180891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.891967 (E_RNA) where: Base-Base interactions energy: -1365.209 where: short stacking energy: -561.161 Base-Backbone interact. energy: -0.637 local terms energy: -532.045829 where: bonds (distance) C4'-P energy: -81.812 bonds (distance) P-C4' energy: -88.534 flat angles C4'-P-C4' energy: -117.908 flat angles P-C4'-P energy: -71.292 tors. eta vs tors. theta energy: -172.500 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1856.834467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.834467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.730560 (E_RNA) where: Base-Base interactions energy: -1328.820 where: short stacking energy: -548.959 Base-Backbone interact. energy: -0.295 local terms energy: -528.615678 where: bonds (distance) C4'-P energy: -85.548 bonds (distance) P-C4' energy: -85.462 flat angles C4'-P-C4' energy: -113.547 flat angles P-C4'-P energy: -79.683 tors. eta vs tors. theta energy: -164.376 Dist. restrs. and SS energy: 0.896 (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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1848.638059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.638059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.785782 (E_RNA) where: Base-Base interactions energy: -1328.898 where: short stacking energy: -530.600 Base-Backbone interact. energy: 0.792 local terms energy: -521.679639 where: bonds (distance) C4'-P energy: -89.842 bonds (distance) P-C4' energy: -89.571 flat angles C4'-P-C4' energy: -100.097 flat angles P-C4'-P energy: -78.884 tors. eta vs tors. theta energy: -163.285 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1772.463853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.463853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.954501 (E_RNA) where: Base-Base interactions energy: -1276.684 where: short stacking energy: -494.121 Base-Backbone interact. energy: -0.300 local terms energy: -496.970188 where: bonds (distance) C4'-P energy: -80.446 bonds (distance) P-C4' energy: -87.705 flat angles C4'-P-C4' energy: -103.761 flat angles P-C4'-P energy: -72.173 tors. eta vs tors. theta energy: -152.886 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1756.922012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.922012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.224707 (E_RNA) where: Base-Base interactions energy: -1253.265 where: short stacking energy: -490.214 Base-Backbone interact. energy: -0.802 local terms energy: -504.158424 where: bonds (distance) C4'-P energy: -85.367 bonds (distance) P-C4' energy: -80.182 flat angles C4'-P-C4' energy: -105.463 flat angles P-C4'-P energy: -73.987 tors. eta vs tors. theta energy: -159.159 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1734.773920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.773920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.261962 (E_RNA) where: Base-Base interactions energy: -1255.082 where: short stacking energy: -493.049 Base-Backbone interact. energy: -1.491 local terms energy: -479.689349 where: bonds (distance) C4'-P energy: -83.227 bonds (distance) P-C4' energy: -83.356 flat angles C4'-P-C4' energy: -99.144 flat angles P-C4'-P energy: -58.450 tors. eta vs tors. theta energy: -155.513 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1696.908839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.908839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.461283 (E_RNA) where: Base-Base interactions energy: -1214.330 where: short stacking energy: -472.434 Base-Backbone interact. energy: 3.408 local terms energy: -487.538890 where: bonds (distance) C4'-P energy: -87.060 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -100.634 flat angles P-C4'-P energy: -69.812 tors. eta vs tors. theta energy: -149.090 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1658.241824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.241824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.185197 (E_RNA) where: Base-Base interactions energy: -1190.850 where: short stacking energy: -464.366 Base-Backbone interact. energy: 0.630 local terms energy: -469.964386 where: bonds (distance) C4'-P energy: -73.202 bonds (distance) P-C4' energy: -90.823 flat angles C4'-P-C4' energy: -100.756 flat angles P-C4'-P energy: -58.788 tors. eta vs tors. theta energy: -146.395 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: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1591.343400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.343400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.818660 (E_RNA) where: Base-Base interactions energy: -1134.545 where: short stacking energy: -439.995 Base-Backbone interact. energy: -1.491 local terms energy: -461.782713 where: bonds (distance) C4'-P energy: -72.320 bonds (distance) P-C4' energy: -87.723 flat angles C4'-P-C4' energy: -99.610 flat angles P-C4'-P energy: -65.278 tors. eta vs tors. theta energy: -136.851 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1899.397014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.397014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.961400 (E_RNA) where: Base-Base interactions energy: -1339.843 where: short stacking energy: -541.006 Base-Backbone interact. energy: -0.150 local terms energy: -560.968354 where: bonds (distance) C4'-P energy: -95.362 bonds (distance) P-C4' energy: -104.162 flat angles C4'-P-C4' energy: -115.605 flat angles P-C4'-P energy: -83.154 tors. eta vs tors. theta energy: -162.684 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: 60 Temperature: 0.950000 Total energy: -1906.871191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.871191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.102565 (E_RNA) where: Base-Base interactions energy: -1353.170 where: short stacking energy: -554.972 Base-Backbone interact. energy: -1.330 local terms energy: -553.602921 where: bonds (distance) C4'-P energy: -95.988 bonds (distance) P-C4' energy: -103.485 flat angles C4'-P-C4' energy: -111.017 flat angles P-C4'-P energy: -74.534 tors. eta vs tors. theta energy: -168.578 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1905.589927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.589927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.311091 (E_RNA) where: Base-Base interactions energy: -1365.024 where: short stacking energy: -565.270 Base-Backbone interact. energy: 0.681 local terms energy: -541.967804 where: bonds (distance) C4'-P energy: -83.566 bonds (distance) P-C4' energy: -91.863 flat angles C4'-P-C4' energy: -117.939 flat angles P-C4'-P energy: -72.177 tors. eta vs tors. theta energy: -176.423 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1842.288066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.288066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.464819 (E_RNA) where: Base-Base interactions energy: -1303.785 where: short stacking energy: -532.673 Base-Backbone interact. energy: -1.255 local terms energy: -539.425552 where: bonds (distance) C4'-P energy: -95.720 bonds (distance) P-C4' energy: -95.253 flat angles C4'-P-C4' energy: -110.205 flat angles P-C4'-P energy: -75.219 tors. eta vs tors. theta energy: -163.029 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1803.381786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.381786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.465457 (E_RNA) where: Base-Base interactions energy: -1279.275 where: short stacking energy: -506.830 Base-Backbone interact. energy: -0.981 local terms energy: -524.209745 where: bonds (distance) C4'-P energy: -86.697 bonds (distance) P-C4' energy: -93.674 flat angles C4'-P-C4' energy: -109.930 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -164.537 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1763.753507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.753507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.447552 (E_RNA) where: Base-Base interactions energy: -1267.273 where: short stacking energy: -507.148 Base-Backbone interact. energy: -0.243 local terms energy: -497.930901 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -96.495 flat angles C4'-P-C4' energy: -98.564 flat angles P-C4'-P energy: -70.772 tors. eta vs tors. theta energy: -155.739 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1741.394620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.394620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.039714 (E_RNA) where: Base-Base interactions energy: -1273.325 where: short stacking energy: -505.210 Base-Backbone interact. energy: 0.471 local terms energy: -470.186229 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -111.210 flat angles P-C4'-P energy: -71.753 tors. eta vs tors. theta energy: -138.059 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1730.729562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.729562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.988179 (E_RNA) where: Base-Base interactions energy: -1243.878 where: short stacking energy: -487.353 Base-Backbone interact. energy: -1.480 local terms energy: -486.630254 where: bonds (distance) C4'-P energy: -77.360 bonds (distance) P-C4' energy: -87.109 flat angles C4'-P-C4' energy: -94.528 flat angles P-C4'-P energy: -76.960 tors. eta vs tors. theta energy: -150.673 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1668.240617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.240617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.965062 (E_RNA) where: Base-Base interactions energy: -1229.718 where: short stacking energy: -492.718 Base-Backbone interact. energy: -1.159 local terms energy: -440.087750 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -96.798 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -145.190 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1529.664800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.664800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.607155 (E_RNA) where: Base-Base interactions energy: -1096.614 where: short stacking energy: -433.124 Base-Backbone interact. energy: 0.310 local terms energy: -448.302739 where: bonds (distance) C4'-P energy: -72.732 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -99.170 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -137.872 Dist. restrs. and SS energy: 14.942 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1924.147694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.147694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.099668 (E_RNA) where: Base-Base interactions energy: -1366.050 where: short stacking energy: -544.435 Base-Backbone interact. energy: -0.661 local terms energy: -558.388156 where: bonds (distance) C4'-P energy: -94.229 bonds (distance) P-C4' energy: -109.594 flat angles C4'-P-C4' energy: -111.979 flat angles P-C4'-P energy: -85.915 tors. eta vs tors. theta energy: -156.671 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1901.439224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.439224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.470388 (E_RNA) where: Base-Base interactions energy: -1360.893 where: short stacking energy: -553.529 Base-Backbone interact. energy: -1.449 local terms energy: -540.127993 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -105.691 flat angles C4'-P-C4' energy: -112.101 flat angles P-C4'-P energy: -71.791 tors. eta vs tors. theta energy: -174.091 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1863.627633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.627633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.914653 (E_RNA) where: Base-Base interactions energy: -1332.655 where: short stacking energy: -548.787 Base-Backbone interact. energy: -0.982 local terms energy: -531.277238 where: bonds (distance) C4'-P energy: -87.035 bonds (distance) P-C4' energy: -91.502 flat angles C4'-P-C4' energy: -108.848 flat angles P-C4'-P energy: -75.746 tors. eta vs tors. theta energy: -168.147 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1822.943144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.943144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.101551 (E_RNA) where: Base-Base interactions energy: -1321.475 where: short stacking energy: -533.083 Base-Backbone interact. energy: -0.485 local terms energy: -502.141617 where: bonds (distance) C4'-P energy: -83.063 bonds (distance) P-C4' energy: -79.415 flat angles C4'-P-C4' energy: -106.382 flat angles P-C4'-P energy: -72.203 tors. eta vs tors. theta energy: -161.079 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1779.074159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.074159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.235255 (E_RNA) where: Base-Base interactions energy: -1291.796 where: short stacking energy: -522.455 Base-Backbone interact. energy: -0.781 local terms energy: -487.657648 where: bonds (distance) C4'-P energy: -86.515 bonds (distance) P-C4' energy: -79.601 flat angles C4'-P-C4' energy: -98.103 flat angles P-C4'-P energy: -69.838 tors. eta vs tors. theta energy: -153.601 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1740.561368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.561368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.586555 (E_RNA) where: Base-Base interactions energy: -1272.561 where: short stacking energy: -489.942 Base-Backbone interact. energy: -2.414 local terms energy: -467.611422 where: bonds (distance) C4'-P energy: -67.878 bonds (distance) P-C4' energy: -77.847 flat angles C4'-P-C4' energy: -101.537 flat angles P-C4'-P energy: -73.441 tors. eta vs tors. theta energy: -146.908 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1732.679919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.679919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.393264 (E_RNA) where: Base-Base interactions energy: -1239.901 where: short stacking energy: -480.650 Base-Backbone interact. energy: -0.574 local terms energy: -493.917357 where: bonds (distance) C4'-P energy: -80.752 bonds (distance) P-C4' energy: -84.361 flat angles C4'-P-C4' energy: -99.965 flat angles P-C4'-P energy: -70.011 tors. eta vs tors. theta energy: -158.828 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1701.172017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.172017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.517267 (E_RNA) where: Base-Base interactions energy: -1232.307 where: short stacking energy: -489.090 Base-Backbone interact. energy: 3.326 local terms energy: -474.535590 where: bonds (distance) C4'-P energy: -87.059 bonds (distance) P-C4' energy: -72.234 flat angles C4'-P-C4' energy: -105.531 flat angles P-C4'-P energy: -57.608 tors. eta vs tors. theta energy: -152.103 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1664.060188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.060188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.065802 (E_RNA) where: Base-Base interactions energy: -1203.141 where: short stacking energy: -460.069 Base-Backbone interact. energy: -2.124 local terms energy: -460.800370 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -67.152 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -69.581 tors. eta vs tors. theta energy: -141.142 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1539.488559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.488559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.157223 (E_RNA) where: Base-Base interactions energy: -1127.702 where: short stacking energy: -435.082 Base-Backbone interact. energy: 3.770 local terms energy: -423.225599 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -97.336 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -132.269 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1937.661554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.661554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.277432 (E_RNA) where: Base-Base interactions energy: -1372.216 where: short stacking energy: -574.096 Base-Backbone interact. energy: -1.033 local terms energy: -565.028654 where: bonds (distance) C4'-P energy: -96.044 bonds (distance) P-C4' energy: -100.103 flat angles C4'-P-C4' energy: -110.521 flat angles P-C4'-P energy: -83.969 tors. eta vs tors. theta energy: -174.391 Dist. restrs. and SS energy: 0.616 (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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1902.206061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.206061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.179858 (E_RNA) where: Base-Base interactions energy: -1334.691 where: short stacking energy: -542.327 Base-Backbone interact. energy: -0.227 local terms energy: -568.261576 where: bonds (distance) C4'-P energy: -96.948 bonds (distance) P-C4' energy: -103.171 flat angles C4'-P-C4' energy: -116.399 flat angles P-C4'-P energy: -86.551 tors. eta vs tors. theta energy: -165.192 Dist. restrs. and SS energy: 0.974 (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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1851.248272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.248272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.426844 (E_RNA) where: Base-Base interactions energy: -1320.999 where: short stacking energy: -533.673 Base-Backbone interact. energy: -0.124 local terms energy: -531.304085 where: bonds (distance) C4'-P energy: -90.996 bonds (distance) P-C4' energy: -88.236 flat angles C4'-P-C4' energy: -106.885 flat angles P-C4'-P energy: -83.323 tors. eta vs tors. theta energy: -161.865 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1841.401029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.401029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.350520 (E_RNA) where: Base-Base interactions energy: -1298.196 where: short stacking energy: -522.948 Base-Backbone interact. energy: -0.995 local terms energy: -545.159268 where: bonds (distance) C4'-P energy: -89.947 bonds (distance) P-C4' energy: -85.222 flat angles C4'-P-C4' energy: -119.767 flat angles P-C4'-P energy: -81.865 tors. eta vs tors. theta energy: -168.358 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1782.293542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.293542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.590493 (E_RNA) where: Base-Base interactions energy: -1285.524 where: short stacking energy: -511.589 Base-Backbone interact. energy: -0.093 local terms energy: -497.973522 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -72.510 flat angles C4'-P-C4' energy: -108.655 flat angles P-C4'-P energy: -76.227 tors. eta vs tors. theta energy: -162.370 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1765.127555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.127555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.288045 (E_RNA) where: Base-Base interactions energy: -1249.940 where: short stacking energy: -484.911 Base-Backbone interact. energy: -0.683 local terms energy: -515.665470 where: bonds (distance) C4'-P energy: -85.893 bonds (distance) P-C4' energy: -102.455 flat angles C4'-P-C4' energy: -96.504 flat angles P-C4'-P energy: -75.313 tors. eta vs tors. theta energy: -155.500 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: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1758.952328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.952328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.952177 (E_RNA) where: Base-Base interactions energy: -1253.478 where: short stacking energy: -499.010 Base-Backbone interact. energy: 0.405 local terms energy: -508.878860 where: bonds (distance) C4'-P energy: -79.256 bonds (distance) P-C4' energy: -74.792 flat angles C4'-P-C4' energy: -115.504 flat angles P-C4'-P energy: -78.320 tors. eta vs tors. theta energy: -161.007 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1669.100746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.100746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.245729 (E_RNA) where: Base-Base interactions energy: -1228.343 where: short stacking energy: -487.322 Base-Backbone interact. energy: -0.734 local terms energy: -442.168720 where: bonds (distance) C4'-P energy: -69.427 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -98.639 flat angles P-C4'-P energy: -67.951 tors. eta vs tors. theta energy: -143.179 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1690.096885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.096885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.950810 (E_RNA) where: Base-Base interactions energy: -1201.929 where: short stacking energy: -478.440 Base-Backbone interact. energy: 1.839 local terms energy: -491.860486 where: bonds (distance) C4'-P energy: -84.396 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -107.048 flat angles P-C4'-P energy: -70.011 tors. eta vs tors. theta energy: -147.227 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1607.428515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.428515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.433106 (E_RNA) where: Base-Base interactions energy: -1173.342 where: short stacking energy: -455.964 Base-Backbone interact. energy: -1.285 local terms energy: -434.805633 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -80.961 flat angles C4'-P-C4' energy: -87.086 flat angles P-C4'-P energy: -65.183 tors. eta vs tors. theta energy: -141.414 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1922.373326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.373326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.141562 (E_RNA) where: Base-Base interactions energy: -1361.968 where: short stacking energy: -544.340 Base-Backbone interact. energy: 0.473 local terms energy: -561.645787 where: bonds (distance) C4'-P energy: -97.383 bonds (distance) P-C4' energy: -101.034 flat angles C4'-P-C4' energy: -116.823 flat angles P-C4'-P energy: -86.464 tors. eta vs tors. theta energy: -159.941 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1887.196593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.196593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.171616 (E_RNA) where: Base-Base interactions energy: -1343.238 where: short stacking energy: -556.617 Base-Backbone interact. energy: -0.443 local terms energy: -544.490614 where: bonds (distance) C4'-P energy: -91.007 bonds (distance) P-C4' energy: -100.043 flat angles C4'-P-C4' energy: -112.420 flat angles P-C4'-P energy: -71.356 tors. eta vs tors. theta energy: -169.665 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1863.735741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.735741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.534746 (E_RNA) where: Base-Base interactions energy: -1308.208 where: short stacking energy: -522.816 Base-Backbone interact. energy: -0.862 local terms energy: -556.464920 where: bonds (distance) C4'-P energy: -96.394 bonds (distance) P-C4' energy: -101.980 flat angles C4'-P-C4' energy: -110.952 flat angles P-C4'-P energy: -86.345 tors. eta vs tors. theta energy: -160.795 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1858.626412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.626412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.885950 (E_RNA) where: Base-Base interactions energy: -1315.280 where: short stacking energy: -513.850 Base-Backbone interact. energy: -0.274 local terms energy: -545.332402 where: bonds (distance) C4'-P energy: -91.936 bonds (distance) P-C4' energy: -93.646 flat angles C4'-P-C4' energy: -118.366 flat angles P-C4'-P energy: -77.005 tors. eta vs tors. theta energy: -164.379 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1790.955614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.955614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.315074 (E_RNA) where: Base-Base interactions energy: -1302.495 where: short stacking energy: -529.100 Base-Backbone interact. energy: 1.291 local terms energy: -491.111538 where: bonds (distance) C4'-P energy: -92.346 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -98.128 flat angles P-C4'-P energy: -64.840 tors. eta vs tors. theta energy: -166.191 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1756.635794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.635794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.294437 (E_RNA) where: Base-Base interactions energy: -1250.720 where: short stacking energy: -488.076 Base-Backbone interact. energy: -1.011 local terms energy: -506.563433 where: bonds (distance) C4'-P energy: -83.022 bonds (distance) P-C4' energy: -90.604 flat angles C4'-P-C4' energy: -107.344 flat angles P-C4'-P energy: -66.763 tors. eta vs tors. theta energy: -158.831 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1755.838962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.838962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.939515 (E_RNA) where: Base-Base interactions energy: -1252.827 where: short stacking energy: -497.642 Base-Backbone interact. energy: 2.886 local terms energy: -507.998647 where: bonds (distance) C4'-P energy: -85.157 bonds (distance) P-C4' energy: -98.797 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -74.025 tors. eta vs tors. theta energy: -156.269 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1712.113044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.113044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.152106 (E_RNA) where: Base-Base interactions energy: -1242.516 where: short stacking energy: -488.959 Base-Backbone interact. energy: 0.604 local terms energy: -471.240890 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -72.061 flat angles C4'-P-C4' energy: -105.111 flat angles P-C4'-P energy: -61.351 tors. eta vs tors. theta energy: -158.066 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1668.953660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.953660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.961011 (E_RNA) where: Base-Base interactions energy: -1223.771 where: short stacking energy: -486.122 Base-Backbone interact. energy: 2.730 local terms energy: -449.920091 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -95.642 flat angles P-C4'-P energy: -60.441 tors. eta vs tors. theta energy: -143.686 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1579.548081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.548081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.269056 (E_RNA) where: Base-Base interactions energy: -1150.848 where: short stacking energy: -440.669 Base-Backbone interact. energy: -2.192 local terms energy: -431.229719 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -75.261 flat angles C4'-P-C4' energy: -86.957 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -139.843 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1925.255574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.255574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.377422 (E_RNA) where: Base-Base interactions energy: -1362.112 where: short stacking energy: -545.333 Base-Backbone interact. energy: -0.065 local terms energy: -564.200247 where: bonds (distance) C4'-P energy: -93.765 bonds (distance) P-C4' energy: -93.049 flat angles C4'-P-C4' energy: -117.175 flat angles P-C4'-P energy: -88.185 tors. eta vs tors. theta energy: -172.027 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1886.461651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.461651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.621747 (E_RNA) where: Base-Base interactions energy: -1341.009 where: short stacking energy: -540.562 Base-Backbone interact. energy: 0.010 local terms energy: -546.622972 where: bonds (distance) C4'-P energy: -93.059 bonds (distance) P-C4' energy: -96.942 flat angles C4'-P-C4' energy: -112.225 flat angles P-C4'-P energy: -85.026 tors. eta vs tors. theta energy: -159.371 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1863.063936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.063936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.083309 (E_RNA) where: Base-Base interactions energy: -1317.476 where: short stacking energy: -517.284 Base-Backbone interact. energy: -1.881 local terms energy: -544.727000 where: bonds (distance) C4'-P energy: -93.847 bonds (distance) P-C4' energy: -89.882 flat angles C4'-P-C4' energy: -115.771 flat angles P-C4'-P energy: -79.922 tors. eta vs tors. theta energy: -165.305 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1830.455787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.455787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.149317 (E_RNA) where: Base-Base interactions energy: -1294.556 where: short stacking energy: -523.156 Base-Backbone interact. energy: -0.299 local terms energy: -537.293596 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -96.948 flat angles C4'-P-C4' energy: -113.699 flat angles P-C4'-P energy: -79.588 tors. eta vs tors. theta energy: -161.098 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: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1800.607511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.607511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.781658 (E_RNA) where: Base-Base interactions energy: -1298.310 where: short stacking energy: -518.918 Base-Backbone interact. energy: -0.651 local terms energy: -502.821452 where: bonds (distance) C4'-P energy: -87.334 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -104.837 flat angles P-C4'-P energy: -77.220 tors. eta vs tors. theta energy: -155.947 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1744.180984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.180984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.675696 (E_RNA) where: Base-Base interactions energy: -1246.231 where: short stacking energy: -497.221 Base-Backbone interact. energy: 3.469 local terms energy: -502.913423 where: bonds (distance) C4'-P energy: -82.834 bonds (distance) P-C4' energy: -94.853 flat angles C4'-P-C4' energy: -105.856 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -144.848 Dist. restrs. and SS energy: 1.495 (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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1715.511008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.511008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.702986 (E_RNA) where: Base-Base interactions energy: -1226.743 where: short stacking energy: -469.158 Base-Backbone interact. energy: -0.225 local terms energy: -489.734696 where: bonds (distance) C4'-P energy: -81.535 bonds (distance) P-C4' energy: -88.070 flat angles C4'-P-C4' energy: -100.721 flat angles P-C4'-P energy: -70.115 tors. eta vs tors. theta energy: -149.295 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1707.749090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.749090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.374982 (E_RNA) where: Base-Base interactions energy: -1207.360 where: short stacking energy: -482.341 Base-Backbone interact. energy: -1.108 local terms energy: -501.907029 where: bonds (distance) C4'-P energy: -79.794 bonds (distance) P-C4' energy: -95.216 flat angles C4'-P-C4' energy: -98.989 flat angles P-C4'-P energy: -72.352 tors. eta vs tors. theta energy: -155.556 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1647.664227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.664227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.521342 (E_RNA) where: Base-Base interactions energy: -1182.782 where: short stacking energy: -450.595 Base-Backbone interact. energy: -1.664 local terms energy: -466.075855 where: bonds (distance) C4'-P energy: -85.569 bonds (distance) P-C4' energy: -83.252 flat angles C4'-P-C4' energy: -90.669 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -143.229 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1580.766287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.766287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.825994 (E_RNA) where: Base-Base interactions energy: -1152.763 where: short stacking energy: -428.494 Base-Backbone interact. energy: 3.655 local terms energy: -434.718229 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -74.084 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -70.033 tors. eta vs tors. theta energy: -130.930 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1927.680468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.680468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.989949 (E_RNA) where: Base-Base interactions energy: -1363.745 where: short stacking energy: -561.466 Base-Backbone interact. energy: -0.653 local terms energy: -564.592109 where: bonds (distance) C4'-P energy: -88.134 bonds (distance) P-C4' energy: -103.731 flat angles C4'-P-C4' energy: -116.538 flat angles P-C4'-P energy: -83.143 tors. eta vs tors. theta energy: -173.046 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1875.302039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.302039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.681160 (E_RNA) where: Base-Base interactions energy: -1321.216 where: short stacking energy: -534.168 Base-Backbone interact. energy: 3.675 local terms energy: -559.140090 where: bonds (distance) C4'-P energy: -109.669 bonds (distance) P-C4' energy: -87.062 flat angles C4'-P-C4' energy: -113.977 flat angles P-C4'-P energy: -84.309 tors. eta vs tors. theta energy: -164.124 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1869.752435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.752435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.457474 (E_RNA) where: Base-Base interactions energy: -1332.570 where: short stacking energy: -540.794 Base-Backbone interact. energy: -2.324 local terms energy: -535.563648 where: bonds (distance) C4'-P energy: -85.352 bonds (distance) P-C4' energy: -93.090 flat angles C4'-P-C4' energy: -113.002 flat angles P-C4'-P energy: -77.473 tors. eta vs tors. theta energy: -166.646 Dist. restrs. and SS energy: 0.705 (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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1818.109736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.109736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.869629 (E_RNA) where: Base-Base interactions energy: -1305.462 where: short stacking energy: -509.226 Base-Backbone interact. energy: 0.533 local terms energy: -513.940351 where: bonds (distance) C4'-P energy: -82.438 bonds (distance) P-C4' energy: -90.543 flat angles C4'-P-C4' energy: -99.964 flat angles P-C4'-P energy: -74.988 tors. eta vs tors. theta energy: -166.007 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1782.635450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.635450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.011507 (E_RNA) where: Base-Base interactions energy: -1286.653 where: short stacking energy: -518.318 Base-Backbone interact. energy: 0.179 local terms energy: -497.537431 where: bonds (distance) C4'-P energy: -82.328 bonds (distance) P-C4' energy: -84.323 flat angles C4'-P-C4' energy: -100.337 flat angles P-C4'-P energy: -71.535 tors. eta vs tors. theta energy: -159.014 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1748.445029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.445029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.972377 (E_RNA) where: Base-Base interactions energy: -1261.109 where: short stacking energy: -497.239 Base-Backbone interact. energy: 1.516 local terms energy: -490.378907 where: bonds (distance) C4'-P energy: -86.688 bonds (distance) P-C4' energy: -79.681 flat angles C4'-P-C4' energy: -104.231 flat angles P-C4'-P energy: -71.469 tors. eta vs tors. theta energy: -148.310 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1727.551844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.551844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.190159 (E_RNA) where: Base-Base interactions energy: -1257.089 where: short stacking energy: -500.680 Base-Backbone interact. energy: -1.412 local terms energy: -470.688677 where: bonds (distance) C4'-P energy: -71.198 bonds (distance) P-C4' energy: -78.578 flat angles C4'-P-C4' energy: -102.327 flat angles P-C4'-P energy: -63.450 tors. eta vs tors. theta energy: -155.136 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1678.534497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.534497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.602477 (E_RNA) where: Base-Base interactions energy: -1211.482 where: short stacking energy: -489.286 Base-Backbone interact. energy: -0.207 local terms energy: -468.913641 where: bonds (distance) C4'-P energy: -82.788 bonds (distance) P-C4' energy: -74.152 flat angles C4'-P-C4' energy: -100.140 flat angles P-C4'-P energy: -65.391 tors. eta vs tors. theta energy: -146.443 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1652.925710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.925710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.741025 (E_RNA) where: Base-Base interactions energy: -1202.270 where: short stacking energy: -467.993 Base-Backbone interact. energy: 0.113 local terms energy: -453.584036 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -100.312 flat angles P-C4'-P energy: -60.986 tors. eta vs tors. theta energy: -147.500 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1595.781453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.781453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.905246 (E_RNA) where: Base-Base interactions energy: -1165.781 where: short stacking energy: -460.538 Base-Backbone interact. energy: 0.053 local terms energy: -434.177037 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -83.724 flat angles C4'-P-C4' energy: -88.266 flat angles P-C4'-P energy: -58.855 tors. eta vs tors. theta energy: -152.338 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1958.627639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.627639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.050251 (E_RNA) where: Base-Base interactions energy: -1398.765 where: short stacking energy: -569.789 Base-Backbone interact. energy: -0.259 local terms energy: -561.026811 where: bonds (distance) C4'-P energy: -98.589 bonds (distance) P-C4' energy: -91.883 flat angles C4'-P-C4' energy: -115.352 flat angles P-C4'-P energy: -80.870 tors. eta vs tors. theta energy: -174.333 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1882.175874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.175874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.134184 (E_RNA) where: Base-Base interactions energy: -1340.644 where: short stacking energy: -547.217 Base-Backbone interact. energy: -0.832 local terms energy: -541.658401 where: bonds (distance) C4'-P energy: -89.717 bonds (distance) P-C4' energy: -95.411 flat angles C4'-P-C4' energy: -115.259 flat angles P-C4'-P energy: -77.102 tors. eta vs tors. theta energy: -164.169 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1870.821303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.821303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.063613 (E_RNA) where: Base-Base interactions energy: -1336.807 where: short stacking energy: -549.314 Base-Backbone interact. energy: 1.151 local terms energy: -536.407994 where: bonds (distance) C4'-P energy: -83.357 bonds (distance) P-C4' energy: -94.216 flat angles C4'-P-C4' energy: -107.762 flat angles P-C4'-P energy: -78.350 tors. eta vs tors. theta energy: -172.723 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1842.775476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.775476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.295558 (E_RNA) where: Base-Base interactions energy: -1336.923 where: short stacking energy: -530.376 Base-Backbone interact. energy: -0.898 local terms energy: -505.475032 where: bonds (distance) C4'-P energy: -87.841 bonds (distance) P-C4' energy: -82.918 flat angles C4'-P-C4' energy: -106.119 flat angles P-C4'-P energy: -73.109 tors. eta vs tors. theta energy: -155.488 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1775.335516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.335516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.096079 (E_RNA) where: Base-Base interactions energy: -1276.652 where: short stacking energy: -516.210 Base-Backbone interact. energy: -1.384 local terms energy: -499.060969 where: bonds (distance) C4'-P energy: -75.965 bonds (distance) P-C4' energy: -84.659 flat angles C4'-P-C4' energy: -111.516 flat angles P-C4'-P energy: -72.628 tors. eta vs tors. theta energy: -154.294 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1738.338962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.572001 (E_RNA) where: Base-Base interactions energy: -1247.503 where: short stacking energy: -500.919 Base-Backbone interact. energy: -1.411 local terms energy: -490.658191 where: bonds (distance) C4'-P energy: -81.407 bonds (distance) P-C4' energy: -86.804 flat angles C4'-P-C4' energy: -104.244 flat angles P-C4'-P energy: -71.707 tors. eta vs tors. theta energy: -146.497 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1704.613679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.613679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.704654 (E_RNA) where: Base-Base interactions energy: -1219.124 where: short stacking energy: -478.832 Base-Backbone interact. energy: 0.811 local terms energy: -488.391770 where: bonds (distance) C4'-P energy: -82.764 bonds (distance) P-C4' energy: -77.517 flat angles C4'-P-C4' energy: -98.698 flat angles P-C4'-P energy: -76.816 tors. eta vs tors. theta energy: -152.597 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1675.845839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.845839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.363888 (E_RNA) where: Base-Base interactions energy: -1220.949 where: short stacking energy: -476.809 Base-Backbone interact. energy: -2.640 local terms energy: -454.775507 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -97.961 flat angles P-C4'-P energy: -66.383 tors. eta vs tors. theta energy: -147.145 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1637.871362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.871362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.925317 (E_RNA) where: Base-Base interactions energy: -1195.618 where: short stacking energy: -477.535 Base-Backbone interact. energy: -1.062 local terms energy: -443.245081 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -102.377 flat angles P-C4'-P energy: -65.916 tors. eta vs tors. theta energy: -142.514 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1588.938512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.938512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.016512 (E_RNA) where: Base-Base interactions energy: -1150.148 where: short stacking energy: -445.714 Base-Backbone interact. energy: -0.247 local terms energy: -443.622236 where: bonds (distance) C4'-P energy: -64.453 bonds (distance) P-C4' energy: -68.527 flat angles C4'-P-C4' energy: -102.002 flat angles P-C4'-P energy: -63.720 tors. eta vs tors. theta energy: -144.920 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1950.054287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.054287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.530221 (E_RNA) where: Base-Base interactions energy: -1394.604 where: short stacking energy: -569.983 Base-Backbone interact. energy: 1.227 local terms energy: -558.152936 where: bonds (distance) C4'-P energy: -93.648 bonds (distance) P-C4' energy: -93.985 flat angles C4'-P-C4' energy: -111.588 flat angles P-C4'-P energy: -87.160 tors. eta vs tors. theta energy: -171.772 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1899.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.892699 (E_RNA) where: Base-Base interactions energy: -1347.882 where: short stacking energy: -550.082 Base-Backbone interact. energy: 0.095 local terms energy: -552.105186 where: bonds (distance) C4'-P energy: -95.375 bonds (distance) P-C4' energy: -96.831 flat angles C4'-P-C4' energy: -111.809 flat angles P-C4'-P energy: -81.713 tors. eta vs tors. theta energy: -166.378 Dist. restrs. and SS energy: 0.612 (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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1854.130229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.130229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.465698 (E_RNA) where: Base-Base interactions energy: -1341.018 where: short stacking energy: -539.273 Base-Backbone interact. energy: 0.360 local terms energy: -514.807998 where: bonds (distance) C4'-P energy: -78.976 bonds (distance) P-C4' energy: -107.246 flat angles C4'-P-C4' energy: -96.908 flat angles P-C4'-P energy: -67.717 tors. eta vs tors. theta energy: -163.961 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1812.294039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.294039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.075115 (E_RNA) where: Base-Base interactions energy: -1300.134 where: short stacking energy: -533.606 Base-Backbone interact. energy: -0.687 local terms energy: -513.254084 where: bonds (distance) C4'-P energy: -93.559 bonds (distance) P-C4' energy: -74.933 flat angles C4'-P-C4' energy: -117.496 flat angles P-C4'-P energy: -66.448 tors. eta vs tors. theta energy: -160.818 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1798.594735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.594735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.001608 (E_RNA) where: Base-Base interactions energy: -1265.496 where: short stacking energy: -505.848 Base-Backbone interact. energy: 0.440 local terms energy: -534.946326 where: bonds (distance) C4'-P energy: -102.466 bonds (distance) P-C4' energy: -91.116 flat angles C4'-P-C4' energy: -102.757 flat angles P-C4'-P energy: -82.375 tors. eta vs tors. theta energy: -156.231 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1758.762279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.762279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.772801 (E_RNA) where: Base-Base interactions energy: -1247.578 where: short stacking energy: -500.503 Base-Backbone interact. energy: -0.756 local terms energy: -512.439055 where: bonds (distance) C4'-P energy: -84.925 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -109.938 flat angles P-C4'-P energy: -81.612 tors. eta vs tors. theta energy: -156.261 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1734.148956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.148956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.784135 (E_RNA) where: Base-Base interactions energy: -1233.730 where: short stacking energy: -486.074 Base-Backbone interact. energy: 1.089 local terms energy: -503.143082 where: bonds (distance) C4'-P energy: -86.506 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -108.596 flat angles P-C4'-P energy: -68.291 tors. eta vs tors. theta energy: -153.136 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1663.130054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.130054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.130555 (E_RNA) where: Base-Base interactions energy: -1209.435 where: short stacking energy: -476.335 Base-Backbone interact. energy: -0.233 local terms energy: -456.462245 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -101.199 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -144.960 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1648.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.332726 (E_RNA) where: Base-Base interactions energy: -1207.831 where: short stacking energy: -467.953 Base-Backbone interact. energy: 0.963 local terms energy: -442.464266 where: bonds (distance) C4'-P energy: -67.843 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -96.968 flat angles P-C4'-P energy: -56.560 tors. eta vs tors. theta energy: -154.285 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1605.968630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.968630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.702699 (E_RNA) where: Base-Base interactions energy: -1168.946 where: short stacking energy: -451.307 Base-Backbone interact. energy: 1.962 local terms energy: -441.719165 where: bonds (distance) C4'-P energy: -71.301 bonds (distance) P-C4' energy: -83.547 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -141.494 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1944.592157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.592157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.773170 (E_RNA) where: Base-Base interactions energy: -1377.476 where: short stacking energy: -566.027 Base-Backbone interact. energy: -0.200 local terms energy: -568.097231 where: bonds (distance) C4'-P energy: -85.912 bonds (distance) P-C4' energy: -107.410 flat angles C4'-P-C4' energy: -115.197 flat angles P-C4'-P energy: -90.236 tors. eta vs tors. theta energy: -169.341 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1892.462973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.462973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.691395 (E_RNA) where: Base-Base interactions energy: -1340.545 where: short stacking energy: -542.260 Base-Backbone interact. energy: 0.489 local terms energy: -553.635615 where: bonds (distance) C4'-P energy: -93.370 bonds (distance) P-C4' energy: -97.466 flat angles C4'-P-C4' energy: -115.067 flat angles P-C4'-P energy: -82.894 tors. eta vs tors. theta energy: -164.839 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1850.823016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.823016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.767545 (E_RNA) where: Base-Base interactions energy: -1339.714 where: short stacking energy: -543.012 Base-Backbone interact. energy: -0.506 local terms energy: -511.547105 where: bonds (distance) C4'-P energy: -85.184 bonds (distance) P-C4' energy: -79.570 flat angles C4'-P-C4' energy: -106.612 flat angles P-C4'-P energy: -77.539 tors. eta vs tors. theta energy: -162.641 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1828.596016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.596016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.522878 (E_RNA) where: Base-Base interactions energy: -1295.821 where: short stacking energy: -514.629 Base-Backbone interact. energy: -1.238 local terms energy: -532.464092 where: bonds (distance) C4'-P energy: -85.668 bonds (distance) P-C4' energy: -80.222 flat angles C4'-P-C4' energy: -117.574 flat angles P-C4'-P energy: -83.838 tors. eta vs tors. theta energy: -165.163 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1789.658692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.658692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.434740 (E_RNA) where: Base-Base interactions energy: -1307.281 where: short stacking energy: -515.160 Base-Backbone interact. energy: -2.184 local terms energy: -481.969352 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -86.915 flat angles C4'-P-C4' energy: -104.705 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -151.265 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1743.774521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.774521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.012457 (E_RNA) where: Base-Base interactions energy: -1269.738 where: short stacking energy: -492.831 Base-Backbone interact. energy: 0.511 local terms energy: -476.785761 where: bonds (distance) C4'-P energy: -83.188 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -103.495 flat angles P-C4'-P energy: -75.557 tors. eta vs tors. theta energy: -151.116 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1728.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.716678 (E_RNA) where: Base-Base interactions energy: -1226.536 where: short stacking energy: -485.244 Base-Backbone interact. energy: -0.360 local terms energy: -503.820106 where: bonds (distance) C4'-P energy: -88.148 bonds (distance) P-C4' energy: -89.972 flat angles C4'-P-C4' energy: -101.687 flat angles P-C4'-P energy: -74.451 tors. eta vs tors. theta energy: -149.562 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1685.051608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.051608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.972434 (E_RNA) where: Base-Base interactions energy: -1210.071 where: short stacking energy: -472.228 Base-Backbone interact. energy: -1.016 local terms energy: -475.886212 where: bonds (distance) C4'-P energy: -80.737 bonds (distance) P-C4' energy: -87.444 flat angles C4'-P-C4' energy: -106.417 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -147.432 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1697.396046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.396046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.385571 (E_RNA) where: Base-Base interactions energy: -1240.581 where: short stacking energy: -483.355 Base-Backbone interact. energy: -0.417 local terms energy: -458.386977 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -99.425 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -149.059 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1615.746074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.746074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.056570 (E_RNA) where: Base-Base interactions energy: -1191.239 where: short stacking energy: -476.040 Base-Backbone interact. energy: -0.564 local terms energy: -428.253771 where: bonds (distance) C4'-P energy: -69.066 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -145.602 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1962.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.611424 (E_RNA) where: Base-Base interactions energy: -1401.376 where: short stacking energy: -576.118 Base-Backbone interact. energy: 1.024 local terms energy: -563.259268 where: bonds (distance) C4'-P energy: -96.391 bonds (distance) P-C4' energy: -92.426 flat angles C4'-P-C4' energy: -121.076 flat angles P-C4'-P energy: -78.023 tors. eta vs tors. theta energy: -175.344 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1900.233490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.233490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.348456 (E_RNA) where: Base-Base interactions energy: -1380.387 where: short stacking energy: -583.109 Base-Backbone interact. energy: 0.234 local terms energy: -521.195446 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -80.808 flat angles C4'-P-C4' energy: -111.746 flat angles P-C4'-P energy: -71.954 tors. eta vs tors. theta energy: -175.092 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1846.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.934715 (E_RNA) where: Base-Base interactions energy: -1319.606 where: short stacking energy: -527.471 Base-Backbone interact. energy: -0.589 local terms energy: -527.739298 where: bonds (distance) C4'-P energy: -93.477 bonds (distance) P-C4' energy: -87.478 flat angles C4'-P-C4' energy: -103.171 flat angles P-C4'-P energy: -84.689 tors. eta vs tors. theta energy: -158.925 Dist. restrs. and SS energy: 0.961 (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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1830.230107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.230107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.005761 (E_RNA) where: Base-Base interactions energy: -1318.908 where: short stacking energy: -544.610 Base-Backbone interact. energy: -0.849 local terms energy: -512.249051 where: bonds (distance) C4'-P energy: -80.152 bonds (distance) P-C4' energy: -88.581 flat angles C4'-P-C4' energy: -107.556 flat angles P-C4'-P energy: -68.694 tors. eta vs tors. theta energy: -167.267 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1770.319381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.319381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.784700 (E_RNA) where: Base-Base interactions energy: -1269.265 where: short stacking energy: -484.676 Base-Backbone interact. energy: -1.625 local terms energy: -500.894661 where: bonds (distance) C4'-P energy: -87.806 bonds (distance) P-C4' energy: -82.924 flat angles C4'-P-C4' energy: -107.047 flat angles P-C4'-P energy: -67.426 tors. eta vs tors. theta energy: -155.692 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1739.721806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.721806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.333644 (E_RNA) where: Base-Base interactions energy: -1252.738 where: short stacking energy: -496.886 Base-Backbone interact. energy: -1.904 local terms energy: -486.690861 where: bonds (distance) C4'-P energy: -78.052 bonds (distance) P-C4' energy: -76.252 flat angles C4'-P-C4' energy: -98.846 flat angles P-C4'-P energy: -70.581 tors. eta vs tors. theta energy: -162.959 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1734.387881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.387881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.496756 (E_RNA) where: Base-Base interactions energy: -1260.070 where: short stacking energy: -515.032 Base-Backbone interact. energy: -0.184 local terms energy: -476.243367 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -82.012 flat angles C4'-P-C4' energy: -116.437 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -157.674 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1688.309130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.309130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.155972 (E_RNA) where: Base-Base interactions energy: -1238.542 where: short stacking energy: -492.010 Base-Backbone interact. energy: 1.150 local terms energy: -452.764366 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -82.722 flat angles C4'-P-C4' energy: -99.873 flat angles P-C4'-P energy: -67.879 tors. eta vs tors. theta energy: -145.556 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1626.311481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.311481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.856971 (E_RNA) where: Base-Base interactions energy: -1180.926 where: short stacking energy: -463.829 Base-Backbone interact. energy: -1.250 local terms energy: -446.680972 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -75.679 flat angles C4'-P-C4' energy: -101.528 flat angles P-C4'-P energy: -60.121 tors. eta vs tors. theta energy: -136.858 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1611.494244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.494244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.142383 (E_RNA) where: Base-Base interactions energy: -1155.831 where: short stacking energy: -449.469 Base-Backbone interact. energy: -1.027 local terms energy: -459.284072 where: bonds (distance) C4'-P energy: -80.045 bonds (distance) P-C4' energy: -81.131 flat angles C4'-P-C4' energy: -95.522 flat angles P-C4'-P energy: -67.830 tors. eta vs tors. theta energy: -134.756 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1936.904656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.904656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.630030 (E_RNA) where: Base-Base interactions energy: -1370.776 where: short stacking energy: -566.737 Base-Backbone interact. energy: -1.514 local terms energy: -565.340023 where: bonds (distance) C4'-P energy: -101.593 bonds (distance) P-C4' energy: -94.873 flat angles C4'-P-C4' energy: -107.729 flat angles P-C4'-P energy: -86.064 tors. eta vs tors. theta energy: -175.080 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1928.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.455643 (E_RNA) where: Base-Base interactions energy: -1365.610 where: short stacking energy: -566.451 Base-Backbone interact. energy: -0.209 local terms energy: -563.636180 where: bonds (distance) C4'-P energy: -85.269 bonds (distance) P-C4' energy: -94.525 flat angles C4'-P-C4' energy: -120.474 flat angles P-C4'-P energy: -92.182 tors. eta vs tors. theta energy: -171.187 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1867.454907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.454907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.275079 (E_RNA) where: Base-Base interactions energy: -1325.244 where: short stacking energy: -536.581 Base-Backbone interact. energy: -0.877 local terms energy: -542.154722 where: bonds (distance) C4'-P energy: -91.091 bonds (distance) P-C4' energy: -94.030 flat angles C4'-P-C4' energy: -116.280 flat angles P-C4'-P energy: -76.478 tors. eta vs tors. theta energy: -164.276 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1805.829884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.829884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.882455 (E_RNA) where: Base-Base interactions energy: -1300.381 where: short stacking energy: -514.721 Base-Backbone interact. energy: -0.574 local terms energy: -505.927322 where: bonds (distance) C4'-P energy: -77.594 bonds (distance) P-C4' energy: -81.116 flat angles C4'-P-C4' energy: -104.182 flat angles P-C4'-P energy: -84.881 tors. eta vs tors. theta energy: -158.155 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1784.681846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.681846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.944994 (E_RNA) where: Base-Base interactions energy: -1289.695 where: short stacking energy: -509.773 Base-Backbone interact. energy: 2.111 local terms energy: -498.361454 where: bonds (distance) C4'-P energy: -88.191 bonds (distance) P-C4' energy: -87.274 flat angles C4'-P-C4' energy: -96.838 flat angles P-C4'-P energy: -66.522 tors. eta vs tors. theta energy: -159.537 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1758.170580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.170580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.634963 (E_RNA) where: Base-Base interactions energy: -1270.390 where: short stacking energy: -512.764 Base-Backbone interact. energy: -0.370 local terms energy: -488.875459 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -76.239 flat angles C4'-P-C4' energy: -106.229 flat angles P-C4'-P energy: -67.957 tors. eta vs tors. theta energy: -156.817 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1709.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.777125 (E_RNA) where: Base-Base interactions energy: -1224.601 where: short stacking energy: -496.908 Base-Backbone interact. energy: 0.081 local terms energy: -486.256711 where: bonds (distance) C4'-P energy: -88.044 bonds (distance) P-C4' energy: -78.988 flat angles C4'-P-C4' energy: -102.330 flat angles P-C4'-P energy: -72.154 tors. eta vs tors. theta energy: -144.740 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1697.135399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.135399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.017102 (E_RNA) where: Base-Base interactions energy: -1236.395 where: short stacking energy: -487.995 Base-Backbone interact. energy: 1.004 local terms energy: -463.626227 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -87.422 flat angles C4'-P-C4' energy: -95.733 flat angles P-C4'-P energy: -66.007 tors. eta vs tors. theta energy: -153.084 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1644.562064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.562064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.766471 (E_RNA) where: Base-Base interactions energy: -1193.631 where: short stacking energy: -466.332 Base-Backbone interact. energy: -0.354 local terms energy: -453.782287 where: bonds (distance) C4'-P energy: -73.263 bonds (distance) P-C4' energy: -86.137 flat angles C4'-P-C4' energy: -89.075 flat angles P-C4'-P energy: -56.972 tors. eta vs tors. theta energy: -148.335 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1611.727824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.727824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.520750 (E_RNA) where: Base-Base interactions energy: -1178.075 where: short stacking energy: -454.806 Base-Backbone interact. energy: 1.595 local terms energy: -438.040279 where: bonds (distance) C4'-P energy: -92.590 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -82.645 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -149.749 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1946.302115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.302115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.157628 (E_RNA) where: Base-Base interactions energy: -1370.678 where: short stacking energy: -564.950 Base-Backbone interact. energy: -0.448 local terms energy: -576.031721 where: bonds (distance) C4'-P energy: -101.388 bonds (distance) P-C4' energy: -97.640 flat angles C4'-P-C4' energy: -119.906 flat angles P-C4'-P energy: -82.692 tors. eta vs tors. theta energy: -174.405 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1896.518844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.518844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.611424 (E_RNA) where: Base-Base interactions energy: -1344.150 where: short stacking energy: -547.247 Base-Backbone interact. energy: -0.283 local terms energy: -553.178628 where: bonds (distance) C4'-P energy: -84.799 bonds (distance) P-C4' energy: -95.005 flat angles C4'-P-C4' energy: -121.323 flat angles P-C4'-P energy: -81.537 tors. eta vs tors. theta energy: -170.514 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1838.741445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.741445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.950397 (E_RNA) where: Base-Base interactions energy: -1296.442 where: short stacking energy: -518.996 Base-Backbone interact. energy: -0.158 local terms energy: -543.350076 where: bonds (distance) C4'-P energy: -94.317 bonds (distance) P-C4' energy: -102.106 flat angles C4'-P-C4' energy: -108.275 flat angles P-C4'-P energy: -77.335 tors. eta vs tors. theta energy: -161.318 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1820.828276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.828276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.273652 (E_RNA) where: Base-Base interactions energy: -1300.303 where: short stacking energy: -514.394 Base-Backbone interact. energy: -1.348 local terms energy: -520.622985 where: bonds (distance) C4'-P energy: -86.569 bonds (distance) P-C4' energy: -93.292 flat angles C4'-P-C4' energy: -101.133 flat angles P-C4'-P energy: -78.794 tors. eta vs tors. theta energy: -160.835 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1804.984982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.984982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.146280 (E_RNA) where: Base-Base interactions energy: -1299.876 where: short stacking energy: -525.816 Base-Backbone interact. energy: 0.038 local terms energy: -506.307685 where: bonds (distance) C4'-P energy: -78.501 bonds (distance) P-C4' energy: -78.450 flat angles C4'-P-C4' energy: -115.107 flat angles P-C4'-P energy: -74.474 tors. eta vs tors. theta energy: -159.776 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1757.933343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.933343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.781949 (E_RNA) where: Base-Base interactions energy: -1274.498 where: short stacking energy: -513.890 Base-Backbone interact. energy: 0.135 local terms energy: -484.419743 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -86.505 flat angles C4'-P-C4' energy: -100.656 flat angles P-C4'-P energy: -60.568 tors. eta vs tors. theta energy: -161.411 Dist. restrs. and SS energy: 0.849 (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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1725.346230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.346230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.963573 (E_RNA) where: Base-Base interactions energy: -1224.540 where: short stacking energy: -480.681 Base-Backbone interact. energy: 0.580 local terms energy: -503.003905 where: bonds (distance) C4'-P energy: -92.454 bonds (distance) P-C4' energy: -91.067 flat angles C4'-P-C4' energy: -106.260 flat angles P-C4'-P energy: -68.131 tors. eta vs tors. theta energy: -145.091 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1712.314951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.314951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.324011 (E_RNA) where: Base-Base interactions energy: -1240.428 where: short stacking energy: -492.738 Base-Backbone interact. energy: -0.486 local terms energy: -472.410155 where: bonds (distance) C4'-P energy: -80.166 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -101.130 flat angles P-C4'-P energy: -60.237 tors. eta vs tors. theta energy: -152.726 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1691.418973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.418973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.208692 (E_RNA) where: Base-Base interactions energy: -1207.421 where: short stacking energy: -468.122 Base-Backbone interact. energy: -0.279 local terms energy: -484.509140 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -81.149 flat angles C4'-P-C4' energy: -105.235 flat angles P-C4'-P energy: -71.312 tors. eta vs tors. theta energy: -148.027 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1581.174180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.174180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.346719 (E_RNA) where: Base-Base interactions energy: -1140.446 where: short stacking energy: -459.574 Base-Backbone interact. energy: 1.465 local terms energy: -451.365217 where: bonds (distance) C4'-P energy: -70.463 bonds (distance) P-C4' energy: -86.929 flat angles C4'-P-C4' energy: -91.569 flat angles P-C4'-P energy: -62.877 tors. eta vs tors. theta energy: -139.527 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1934.494729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.494729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.187572 (E_RNA) where: Base-Base interactions energy: -1378.039 where: short stacking energy: -568.368 Base-Backbone interact. energy: -0.615 local terms energy: -556.533400 where: bonds (distance) C4'-P energy: -92.485 bonds (distance) P-C4' energy: -108.422 flat angles C4'-P-C4' energy: -110.093 flat angles P-C4'-P energy: -81.496 tors. eta vs tors. theta energy: -164.038 Dist. restrs. and SS energy: 0.693 (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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1912.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.592094 (E_RNA) where: Base-Base interactions energy: -1367.471 where: short stacking energy: -567.233 Base-Backbone interact. energy: -0.785 local terms energy: -546.336499 where: bonds (distance) C4'-P energy: -94.135 bonds (distance) P-C4' energy: -95.288 flat angles C4'-P-C4' energy: -113.682 flat angles P-C4'-P energy: -73.148 tors. eta vs tors. theta energy: -170.084 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1846.367050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.367050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.538543 (E_RNA) where: Base-Base interactions energy: -1304.526 where: short stacking energy: -534.419 Base-Backbone interact. energy: -0.052 local terms energy: -542.960590 where: bonds (distance) C4'-P energy: -98.445 bonds (distance) P-C4' energy: -95.052 flat angles C4'-P-C4' energy: -111.020 flat angles P-C4'-P energy: -79.054 tors. eta vs tors. theta energy: -159.390 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1817.840944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.840944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.724660 (E_RNA) where: Base-Base interactions energy: -1269.052 where: short stacking energy: -499.865 Base-Backbone interact. energy: -0.926 local terms energy: -548.747038 where: bonds (distance) C4'-P energy: -100.059 bonds (distance) P-C4' energy: -100.212 flat angles C4'-P-C4' energy: -111.040 flat angles P-C4'-P energy: -81.325 tors. eta vs tors. theta energy: -156.111 Dist. restrs. and SS energy: 0.884 (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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1800.241327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.241327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.474324 (E_RNA) where: Base-Base interactions energy: -1282.724 where: short stacking energy: -515.821 Base-Backbone interact. energy: -0.506 local terms energy: -519.244240 where: bonds (distance) C4'-P energy: -90.191 bonds (distance) P-C4' energy: -89.967 flat angles C4'-P-C4' energy: -105.837 flat angles P-C4'-P energy: -72.651 tors. eta vs tors. theta energy: -160.599 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1744.213125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.213125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.276217 (E_RNA) where: Base-Base interactions energy: -1244.920 where: short stacking energy: -502.987 Base-Backbone interact. energy: -0.083 local terms energy: -500.273453 where: bonds (distance) C4'-P energy: -83.366 bonds (distance) P-C4' energy: -102.788 flat angles C4'-P-C4' energy: -90.356 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -155.773 Dist. restrs. and SS energy: 1.063 (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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1755.636026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.636026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.932668 (E_RNA) where: Base-Base interactions energy: -1265.245 where: short stacking energy: -509.953 Base-Backbone interact. energy: -1.291 local terms energy: -491.397483 where: bonds (distance) C4'-P energy: -85.045 bonds (distance) P-C4' energy: -85.602 flat angles C4'-P-C4' energy: -94.989 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -158.377 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1699.101978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.101978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.463614 (E_RNA) where: Base-Base interactions energy: -1217.328 where: short stacking energy: -479.815 Base-Backbone interact. energy: 0.001 local terms energy: -483.136284 where: bonds (distance) C4'-P energy: -82.960 bonds (distance) P-C4' energy: -81.256 flat angles C4'-P-C4' energy: -93.551 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -147.648 Dist. restrs. and SS energy: 1.362 (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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1686.091086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.091086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.640731 (E_RNA) where: Base-Base interactions energy: -1212.516 where: short stacking energy: -484.298 Base-Backbone interact. energy: -0.550 local terms energy: -475.575375 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -78.019 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -67.450 tors. eta vs tors. theta energy: -158.517 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1597.165151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.165151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.177607 (E_RNA) where: Base-Base interactions energy: -1160.897 where: short stacking energy: -460.911 Base-Backbone interact. energy: -0.035 local terms energy: -441.245701 where: bonds (distance) C4'-P energy: -78.312 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -87.633 flat angles P-C4'-P energy: -59.588 tors. eta vs tors. theta energy: -148.752 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1923.990631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.990631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.884474 (E_RNA) where: Base-Base interactions energy: -1370.848 where: short stacking energy: -548.400 Base-Backbone interact. energy: -0.084 local terms energy: -553.952891 where: bonds (distance) C4'-P energy: -92.822 bonds (distance) P-C4' energy: -101.318 flat angles C4'-P-C4' energy: -111.728 flat angles P-C4'-P energy: -80.385 tors. eta vs tors. theta energy: -167.699 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1913.568362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.568362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.415630 (E_RNA) where: Base-Base interactions energy: -1377.471 where: short stacking energy: -561.781 Base-Backbone interact. energy: -1.166 local terms energy: -535.779154 where: bonds (distance) C4'-P energy: -84.461 bonds (distance) P-C4' energy: -92.263 flat angles C4'-P-C4' energy: -110.249 flat angles P-C4'-P energy: -82.623 tors. eta vs tors. theta energy: -166.183 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1858.132231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.132231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.208989 (E_RNA) where: Base-Base interactions energy: -1330.440 where: short stacking energy: -532.645 Base-Backbone interact. energy: -2.678 local terms energy: -526.090524 where: bonds (distance) C4'-P energy: -100.226 bonds (distance) P-C4' energy: -92.901 flat angles C4'-P-C4' energy: -102.977 flat angles P-C4'-P energy: -70.340 tors. eta vs tors. theta energy: -159.646 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1836.641969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.641969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.777290 (E_RNA) where: Base-Base interactions energy: -1304.594 where: short stacking energy: -521.111 Base-Backbone interact. energy: -0.140 local terms energy: -533.042781 where: bonds (distance) C4'-P energy: -84.054 bonds (distance) P-C4' energy: -84.683 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -84.766 tors. eta vs tors. theta energy: -163.685 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1767.955283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.955283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.774721 (E_RNA) where: Base-Base interactions energy: -1274.372 where: short stacking energy: -503.575 Base-Backbone interact. energy: 2.828 local terms energy: -497.229959 where: bonds (distance) C4'-P energy: -93.063 bonds (distance) P-C4' energy: -79.177 flat angles C4'-P-C4' energy: -102.524 flat angles P-C4'-P energy: -75.791 tors. eta vs tors. theta energy: -146.674 Dist. restrs. and SS energy: 0.819 (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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1752.608404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.608404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.588712 (E_RNA) where: Base-Base interactions energy: -1278.378 where: short stacking energy: -514.830 Base-Backbone interact. energy: -0.846 local terms energy: -474.363913 where: bonds (distance) C4'-P energy: -77.432 bonds (distance) P-C4' energy: -80.472 flat angles C4'-P-C4' energy: -92.894 flat angles P-C4'-P energy: -64.818 tors. eta vs tors. theta energy: -158.748 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1710.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.867947 (E_RNA) where: Base-Base interactions energy: -1237.317 where: short stacking energy: -492.591 Base-Backbone interact. energy: -0.843 local terms energy: -473.707698 where: bonds (distance) C4'-P energy: -78.719 bonds (distance) P-C4' energy: -81.961 flat angles C4'-P-C4' energy: -92.338 flat angles P-C4'-P energy: -70.631 tors. eta vs tors. theta energy: -150.059 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1717.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.570286 (E_RNA) where: Base-Base interactions energy: -1232.175 where: short stacking energy: -479.029 Base-Backbone interact. energy: -0.556 local terms energy: -486.839239 where: bonds (distance) C4'-P energy: -85.395 bonds (distance) P-C4' energy: -74.688 flat angles C4'-P-C4' energy: -96.406 flat angles P-C4'-P energy: -69.513 tors. eta vs tors. theta energy: -160.838 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1652.474301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.474301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.674016 (E_RNA) where: Base-Base interactions energy: -1190.008 where: short stacking energy: -457.201 Base-Backbone interact. energy: -0.530 local terms energy: -464.135487 where: bonds (distance) C4'-P energy: -81.685 bonds (distance) P-C4' energy: -87.200 flat angles C4'-P-C4' energy: -99.467 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -141.043 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1606.556708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.556708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.848103 (E_RNA) where: Base-Base interactions energy: -1149.968 where: short stacking energy: -446.482 Base-Backbone interact. energy: 0.517 local terms energy: -463.397279 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -76.557 flat angles C4'-P-C4' energy: -105.856 flat angles P-C4'-P energy: -62.837 tors. eta vs tors. theta energy: -138.303 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1955.231239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.231239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.259104 (E_RNA) where: Base-Base interactions energy: -1356.403 where: short stacking energy: -554.506 Base-Backbone interact. energy: -0.665 local terms energy: -599.190835 where: bonds (distance) C4'-P energy: -103.738 bonds (distance) P-C4' energy: -105.737 flat angles C4'-P-C4' energy: -124.242 flat angles P-C4'-P energy: -86.573 tors. eta vs tors. theta energy: -178.900 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1879.556697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.556697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.651939 (E_RNA) where: Base-Base interactions energy: -1348.916 where: short stacking energy: -541.213 Base-Backbone interact. energy: -1.045 local terms energy: -530.690733 where: bonds (distance) C4'-P energy: -94.574 bonds (distance) P-C4' energy: -92.484 flat angles C4'-P-C4' energy: -108.999 flat angles P-C4'-P energy: -75.361 tors. eta vs tors. theta energy: -159.273 Dist. restrs. and SS energy: 1.095 (S_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: 74 Temperature: 1.000000 Total energy: -1880.462323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.462323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.552163 (E_RNA) where: Base-Base interactions energy: -1354.935 where: short stacking energy: -539.532 Base-Backbone interact. energy: -1.510 local terms energy: -525.107396 where: bonds (distance) C4'-P energy: -84.901 bonds (distance) P-C4' energy: -83.615 flat angles C4'-P-C4' energy: -105.445 flat angles P-C4'-P energy: -76.964 tors. eta vs tors. theta energy: -174.182 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: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1829.976594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.976594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.807692 (E_RNA) where: Base-Base interactions energy: -1326.818 where: short stacking energy: -523.474 Base-Backbone interact. energy: -1.494 local terms energy: -503.496018 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -86.650 flat angles C4'-P-C4' energy: -105.924 flat angles P-C4'-P energy: -79.084 tors. eta vs tors. theta energy: -157.519 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1804.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.889111 (E_RNA) where: Base-Base interactions energy: -1289.180 where: short stacking energy: -510.937 Base-Backbone interact. energy: -0.338 local terms energy: -515.370243 where: bonds (distance) C4'-P energy: -76.962 bonds (distance) P-C4' energy: -96.353 flat angles C4'-P-C4' energy: -106.311 flat angles P-C4'-P energy: -69.871 tors. eta vs tors. theta energy: -165.873 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1730.151948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.151948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.003257 (E_RNA) where: Base-Base interactions energy: -1261.049 where: short stacking energy: -495.587 Base-Backbone interact. energy: -1.250 local terms energy: -468.703617 where: bonds (distance) C4'-P energy: -76.906 bonds (distance) P-C4' energy: -78.750 flat angles C4'-P-C4' energy: -100.406 flat angles P-C4'-P energy: -65.116 tors. eta vs tors. theta energy: -147.527 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1731.918015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.918015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.479596 (E_RNA) where: Base-Base interactions energy: -1236.682 where: short stacking energy: -475.825 Base-Backbone interact. energy: -3.267 local terms energy: -493.530258 where: bonds (distance) C4'-P energy: -77.964 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -101.232 flat angles P-C4'-P energy: -72.312 tors. eta vs tors. theta energy: -156.154 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1692.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.441489 (E_RNA) where: Base-Base interactions energy: -1252.766 where: short stacking energy: -491.461 Base-Backbone interact. energy: -0.082 local terms energy: -441.593555 where: bonds (distance) C4'-P energy: -70.844 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -90.172 flat angles P-C4'-P energy: -65.526 tors. eta vs tors. theta energy: -157.694 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1683.744003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.744003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.072818 (E_RNA) where: Base-Base interactions energy: -1235.640 where: short stacking energy: -491.724 Base-Backbone interact. energy: 1.474 local terms energy: -451.906627 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -97.495 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -147.672 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1590.294517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.294517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.166757 (E_RNA) where: Base-Base interactions energy: -1160.584 where: short stacking energy: -447.554 Base-Backbone interact. energy: 1.260 local terms energy: -434.842380 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -95.433 flat angles P-C4'-P energy: -71.014 tors. eta vs tors. theta energy: -134.970 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: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1974.570293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.570293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.571759 (E_RNA) where: Base-Base interactions energy: -1405.158 where: short stacking energy: -577.970 Base-Backbone interact. energy: -0.239 local terms energy: -570.174262 where: bonds (distance) C4'-P energy: -93.012 bonds (distance) P-C4' energy: -93.377 flat angles C4'-P-C4' energy: -113.904 flat angles P-C4'-P energy: -84.335 tors. eta vs tors. theta energy: -185.547 Dist. restrs. and SS energy: 1.001 (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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1888.571768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.571768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.949482 (E_RNA) where: Base-Base interactions energy: -1339.775 where: short stacking energy: -525.411 Base-Backbone interact. energy: 0.195 local terms energy: -550.369464 where: bonds (distance) C4'-P energy: -93.720 bonds (distance) P-C4' energy: -94.224 flat angles C4'-P-C4' energy: -120.264 flat angles P-C4'-P energy: -77.521 tors. eta vs tors. theta energy: -164.640 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: 75 Temperature: 1.000000 Total energy: -1860.937732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.937732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.147265 (E_RNA) where: Base-Base interactions energy: -1330.751 where: short stacking energy: -534.273 Base-Backbone interact. energy: -1.640 local terms energy: -529.757084 where: bonds (distance) C4'-P energy: -82.724 bonds (distance) P-C4' energy: -95.570 flat angles C4'-P-C4' energy: -113.072 flat angles P-C4'-P energy: -76.039 tors. eta vs tors. theta energy: -162.352 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1820.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.808860 (E_RNA) where: Base-Base interactions energy: -1315.972 where: short stacking energy: -520.005 Base-Backbone interact. energy: -0.368 local terms energy: -505.469213 where: bonds (distance) C4'-P energy: -82.024 bonds (distance) P-C4' energy: -82.672 flat angles C4'-P-C4' energy: -109.704 flat angles P-C4'-P energy: -74.016 tors. eta vs tors. theta energy: -157.054 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1794.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.506419 (E_RNA) where: Base-Base interactions energy: -1282.261 where: short stacking energy: -507.075 Base-Backbone interact. energy: -0.918 local terms energy: -512.327453 where: bonds (distance) C4'-P energy: -81.673 bonds (distance) P-C4' energy: -92.847 flat angles C4'-P-C4' energy: -108.321 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -162.327 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1768.486251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.486251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.465388 (E_RNA) where: Base-Base interactions energy: -1268.695 where: short stacking energy: -509.121 Base-Backbone interact. energy: -0.846 local terms energy: -499.925063 where: bonds (distance) C4'-P energy: -90.443 bonds (distance) P-C4' energy: -75.692 flat angles C4'-P-C4' energy: -110.504 flat angles P-C4'-P energy: -65.368 tors. eta vs tors. theta energy: -157.918 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1729.584764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.584764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.043009 (E_RNA) where: Base-Base interactions energy: -1238.035 where: short stacking energy: -489.289 Base-Backbone interact. energy: -0.734 local terms energy: -492.273967 where: bonds (distance) C4'-P energy: -68.657 bonds (distance) P-C4' energy: -85.542 flat angles C4'-P-C4' energy: -109.654 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -152.779 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1689.029264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.029264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.433447 (E_RNA) where: Base-Base interactions energy: -1210.356 where: short stacking energy: -477.010 Base-Backbone interact. energy: -0.411 local terms energy: -479.667040 where: bonds (distance) C4'-P energy: -78.187 bonds (distance) P-C4' energy: -83.839 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -67.291 tors. eta vs tors. theta energy: -157.558 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1651.252892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.252892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.414658 (E_RNA) where: Base-Base interactions energy: -1197.493 where: short stacking energy: -476.502 Base-Backbone interact. energy: 2.849 local terms energy: -457.770504 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -91.590 flat angles P-C4'-P energy: -72.601 tors. eta vs tors. theta energy: -149.507 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: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1622.367723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.367723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.535805 (E_RNA) where: Base-Base interactions energy: -1175.991 where: short stacking energy: -449.596 Base-Backbone interact. energy: -1.095 local terms energy: -447.450075 where: bonds (distance) C4'-P energy: -80.604 bonds (distance) P-C4' energy: -74.753 flat angles C4'-P-C4' energy: -88.511 flat angles P-C4'-P energy: -67.832 tors. eta vs tors. theta energy: -135.751 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1953.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.072275 (E_RNA) where: Base-Base interactions energy: -1388.632 where: short stacking energy: -563.850 Base-Backbone interact. energy: 1.028 local terms energy: -566.468153 where: bonds (distance) C4'-P energy: -91.279 bonds (distance) P-C4' energy: -102.428 flat angles C4'-P-C4' energy: -118.149 flat angles P-C4'-P energy: -82.727 tors. eta vs tors. theta energy: -171.885 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1885.344345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.344345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.402500 (E_RNA) where: Base-Base interactions energy: -1346.533 where: short stacking energy: -543.262 Base-Backbone interact. energy: -1.230 local terms energy: -538.639407 where: bonds (distance) C4'-P energy: -89.500 bonds (distance) P-C4' energy: -92.324 flat angles C4'-P-C4' energy: -108.450 flat angles P-C4'-P energy: -77.659 tors. eta vs tors. theta energy: -170.707 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1883.959173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.959173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.714855 (E_RNA) where: Base-Base interactions energy: -1340.815 where: short stacking energy: -553.210 Base-Backbone interact. energy: -1.289 local terms energy: -542.610070 where: bonds (distance) C4'-P energy: -88.315 bonds (distance) P-C4' energy: -85.930 flat angles C4'-P-C4' energy: -110.173 flat angles P-C4'-P energy: -81.053 tors. eta vs tors. theta energy: -177.140 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1830.645523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.645523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.633818 (E_RNA) where: Base-Base interactions energy: -1296.808 where: short stacking energy: -523.634 Base-Backbone interact. energy: -2.674 local terms energy: -532.151993 where: bonds (distance) C4'-P energy: -97.181 bonds (distance) P-C4' energy: -85.556 flat angles C4'-P-C4' energy: -105.304 flat angles P-C4'-P energy: -80.457 tors. eta vs tors. theta energy: -163.654 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1814.841492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.841492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.704916 (E_RNA) where: Base-Base interactions energy: -1313.163 where: short stacking energy: -530.566 Base-Backbone interact. energy: -0.493 local terms energy: -502.048309 where: bonds (distance) C4'-P energy: -83.776 bonds (distance) P-C4' energy: -80.655 flat angles C4'-P-C4' energy: -108.792 flat angles P-C4'-P energy: -68.159 tors. eta vs tors. theta energy: -160.667 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1732.491309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.491309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.751100 (E_RNA) where: Base-Base interactions energy: -1224.157 where: short stacking energy: -481.828 Base-Backbone interact. energy: 1.555 local terms energy: -512.149080 where: bonds (distance) C4'-P energy: -86.940 bonds (distance) P-C4' energy: -95.606 flat angles C4'-P-C4' energy: -104.567 flat angles P-C4'-P energy: -72.807 tors. eta vs tors. theta energy: -152.229 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1735.865695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.865695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.747231 (E_RNA) where: Base-Base interactions energy: -1258.920 where: short stacking energy: -506.868 Base-Backbone interact. energy: 0.744 local terms energy: -479.571833 where: bonds (distance) C4'-P energy: -78.014 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -109.822 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -159.551 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1733.155566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.155566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.859345 (E_RNA) where: Base-Base interactions energy: -1241.786 where: short stacking energy: -476.716 Base-Backbone interact. energy: -0.845 local terms energy: -492.228391 where: bonds (distance) C4'-P energy: -75.523 bonds (distance) P-C4' energy: -78.835 flat angles C4'-P-C4' energy: -105.035 flat angles P-C4'-P energy: -81.174 tors. eta vs tors. theta energy: -151.662 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1654.062435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.062435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.066800 (E_RNA) where: Base-Base interactions energy: -1205.010 where: short stacking energy: -468.532 Base-Backbone interact. energy: 0.111 local terms energy: -451.167606 where: bonds (distance) C4'-P energy: -70.479 bonds (distance) P-C4' energy: -74.760 flat angles C4'-P-C4' energy: -94.138 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -149.860 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1603.799958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.593129 (E_RNA) where: Base-Base interactions energy: -1144.497 where: short stacking energy: -440.662 Base-Backbone interact. energy: -0.307 local terms energy: -462.789241 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -83.584 flat angles C4'-P-C4' energy: -98.495 flat angles P-C4'-P energy: -69.560 tors. eta vs tors. theta energy: -140.723 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1953.562068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.562068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.605631 (E_RNA) where: Base-Base interactions energy: -1376.664 where: short stacking energy: -560.789 Base-Backbone interact. energy: -1.866 local terms energy: -576.074972 where: bonds (distance) C4'-P energy: -110.261 bonds (distance) P-C4' energy: -100.489 flat angles C4'-P-C4' energy: -114.318 flat angles P-C4'-P energy: -78.194 tors. eta vs tors. theta energy: -172.813 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1912.066523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.066523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.624114 (E_RNA) where: Base-Base interactions energy: -1355.336 where: short stacking energy: -562.329 Base-Backbone interact. energy: -0.214 local terms energy: -558.074456 where: bonds (distance) C4'-P energy: -96.359 bonds (distance) P-C4' energy: -90.981 flat angles C4'-P-C4' energy: -111.323 flat angles P-C4'-P energy: -82.100 tors. eta vs tors. theta energy: -177.312 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1854.409019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.409019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.338517 (E_RNA) where: Base-Base interactions energy: -1337.916 where: short stacking energy: -544.678 Base-Backbone interact. energy: 0.429 local terms energy: -517.851938 where: bonds (distance) C4'-P energy: -86.522 bonds (distance) P-C4' energy: -85.545 flat angles C4'-P-C4' energy: -112.646 flat angles P-C4'-P energy: -71.128 tors. eta vs tors. theta energy: -162.011 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1832.412143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.412143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.622132 (E_RNA) where: Base-Base interactions energy: -1304.793 where: short stacking energy: -533.096 Base-Backbone interact. energy: -0.352 local terms energy: -528.476424 where: bonds (distance) C4'-P energy: -92.465 bonds (distance) P-C4' energy: -86.036 flat angles C4'-P-C4' energy: -108.089 flat angles P-C4'-P energy: -77.468 tors. eta vs tors. theta energy: -164.418 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1816.510778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.510778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.893293 (E_RNA) where: Base-Base interactions energy: -1290.594 where: short stacking energy: -510.911 Base-Backbone interact. energy: -0.496 local terms energy: -526.803337 where: bonds (distance) C4'-P energy: -97.745 bonds (distance) P-C4' energy: -79.573 flat angles C4'-P-C4' energy: -106.892 flat angles P-C4'-P energy: -74.640 tors. eta vs tors. theta energy: -167.954 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1774.654802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.654802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.771138 (E_RNA) where: Base-Base interactions energy: -1275.956 where: short stacking energy: -498.670 Base-Backbone interact. energy: -0.475 local terms energy: -499.339891 where: bonds (distance) C4'-P energy: -85.597 bonds (distance) P-C4' energy: -99.472 flat angles C4'-P-C4' energy: -93.420 flat angles P-C4'-P energy: -70.511 tors. eta vs tors. theta energy: -150.340 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1752.794438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.794438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.251874 (E_RNA) where: Base-Base interactions energy: -1248.315 where: short stacking energy: -509.617 Base-Backbone interact. energy: -1.230 local terms energy: -504.707156 where: bonds (distance) C4'-P energy: -86.414 bonds (distance) P-C4' energy: -83.024 flat angles C4'-P-C4' energy: -110.142 flat angles P-C4'-P energy: -70.708 tors. eta vs tors. theta energy: -154.419 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1678.167634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.167634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.680585 (E_RNA) where: Base-Base interactions energy: -1219.612 where: short stacking energy: -487.024 Base-Backbone interact. energy: -1.683 local terms energy: -458.385520 where: bonds (distance) C4'-P energy: -83.640 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -95.889 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -146.740 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1699.897690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.897690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.945051 (E_RNA) where: Base-Base interactions energy: -1211.108 where: short stacking energy: -484.647 Base-Backbone interact. energy: -1.663 local terms energy: -490.174312 where: bonds (distance) C4'-P energy: -85.452 bonds (distance) P-C4' energy: -92.060 flat angles C4'-P-C4' energy: -104.256 flat angles P-C4'-P energy: -58.408 tors. eta vs tors. theta energy: -149.998 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1589.022634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.022634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.867962 (E_RNA) where: Base-Base interactions energy: -1130.078 where: short stacking energy: -452.890 Base-Backbone interact. energy: -2.273 local terms energy: -461.517362 where: bonds (distance) C4'-P energy: -71.459 bonds (distance) P-C4' energy: -89.937 flat angles C4'-P-C4' energy: -98.328 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -145.907 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1931.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.026680 (E_RNA) where: Base-Base interactions energy: -1352.030 where: short stacking energy: -563.566 Base-Backbone interact. energy: -0.579 local terms energy: -580.418043 where: bonds (distance) C4'-P energy: -93.365 bonds (distance) P-C4' energy: -101.734 flat angles C4'-P-C4' energy: -118.780 flat angles P-C4'-P energy: -89.489 tors. eta vs tors. theta energy: -177.050 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1942.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.845156 (E_RNA) where: Base-Base interactions energy: -1377.905 where: short stacking energy: -576.014 Base-Backbone interact. energy: -0.957 local terms energy: -564.982791 where: bonds (distance) C4'-P energy: -87.737 bonds (distance) P-C4' energy: -104.647 flat angles C4'-P-C4' energy: -111.577 flat angles P-C4'-P energy: -85.254 tors. eta vs tors. theta energy: -175.768 Dist. restrs. and SS energy: 1.042 (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: 78 Temperature: 1.000000 Total energy: -1871.603917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.603917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.915855 (E_RNA) where: Base-Base interactions energy: -1332.417 where: short stacking energy: -539.644 Base-Backbone interact. energy: -0.876 local terms energy: -539.622225 where: bonds (distance) C4'-P energy: -95.958 bonds (distance) P-C4' energy: -89.145 flat angles C4'-P-C4' energy: -112.570 flat angles P-C4'-P energy: -75.897 tors. eta vs tors. theta energy: -166.053 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1828.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.517795 (E_RNA) where: Base-Base interactions energy: -1321.158 where: short stacking energy: -531.791 Base-Backbone interact. energy: -0.827 local terms energy: -507.533226 where: bonds (distance) C4'-P energy: -88.638 bonds (distance) P-C4' energy: -81.590 flat angles C4'-P-C4' energy: -101.575 flat angles P-C4'-P energy: -70.500 tors. eta vs tors. theta energy: -165.230 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1769.505409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.505409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.278838 (E_RNA) where: Base-Base interactions energy: -1260.787 where: short stacking energy: -500.434 Base-Backbone interact. energy: 0.042 local terms energy: -509.533783 where: bonds (distance) C4'-P energy: -83.976 bonds (distance) P-C4' energy: -83.853 flat angles C4'-P-C4' energy: -111.302 flat angles P-C4'-P energy: -85.479 tors. eta vs tors. theta energy: -144.924 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1797.153730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.153730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.210037 (E_RNA) where: Base-Base interactions energy: -1310.181 where: short stacking energy: -529.301 Base-Backbone interact. energy: 1.264 local terms energy: -489.292593 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -76.160 flat angles C4'-P-C4' energy: -107.208 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -162.811 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: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1729.328443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.328443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.412203 (E_RNA) where: Base-Base interactions energy: -1266.600 where: short stacking energy: -502.027 Base-Backbone interact. energy: -0.609 local terms energy: -464.202494 where: bonds (distance) C4'-P energy: -85.940 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -98.201 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -147.395 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1709.722826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.722826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.421226 (E_RNA) where: Base-Base interactions energy: -1223.323 where: short stacking energy: -488.743 Base-Backbone interact. energy: -1.374 local terms energy: -486.724508 where: bonds (distance) C4'-P energy: -84.821 bonds (distance) P-C4' energy: -91.188 flat angles C4'-P-C4' energy: -89.472 flat angles P-C4'-P energy: -69.709 tors. eta vs tors. theta energy: -151.535 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1681.760175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.760175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.400928 (E_RNA) where: Base-Base interactions energy: -1198.280 where: short stacking energy: -487.423 Base-Backbone interact. energy: -0.669 local terms energy: -485.451450 where: bonds (distance) C4'-P energy: -75.865 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -101.181 flat angles P-C4'-P energy: -64.331 tors. eta vs tors. theta energy: -160.411 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1599.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.503125 (E_RNA) where: Base-Base interactions energy: -1175.556 where: short stacking energy: -454.308 Base-Backbone interact. energy: 1.089 local terms energy: -428.035627 where: bonds (distance) C4'-P energy: -72.927 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -91.994 flat angles P-C4'-P energy: -69.807 tors. eta vs tors. theta energy: -140.526 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1950.665879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.665879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.683485 (E_RNA) where: Base-Base interactions energy: -1393.131 where: short stacking energy: -560.883 Base-Backbone interact. energy: -0.780 local terms energy: -557.772666 where: bonds (distance) C4'-P energy: -89.940 bonds (distance) P-C4' energy: -96.365 flat angles C4'-P-C4' energy: -120.196 flat angles P-C4'-P energy: -82.494 tors. eta vs tors. theta energy: -168.777 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1948.874656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.874656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.901054 (E_RNA) where: Base-Base interactions energy: -1365.210 where: short stacking energy: -565.642 Base-Backbone interact. energy: -0.430 local terms energy: -584.260472 where: bonds (distance) C4'-P energy: -100.705 bonds (distance) P-C4' energy: -104.895 flat angles C4'-P-C4' energy: -114.246 flat angles P-C4'-P energy: -82.767 tors. eta vs tors. theta energy: -181.648 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1845.532189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.532189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.951988 (E_RNA) where: Base-Base interactions energy: -1322.150 where: short stacking energy: -529.353 Base-Backbone interact. energy: 2.118 local terms energy: -526.919709 where: bonds (distance) C4'-P energy: -88.392 bonds (distance) P-C4' energy: -91.388 flat angles C4'-P-C4' energy: -110.399 flat angles P-C4'-P energy: -72.473 tors. eta vs tors. theta energy: -164.267 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1827.909545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.909545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.844342 (E_RNA) where: Base-Base interactions energy: -1293.054 where: short stacking energy: -525.609 Base-Backbone interact. energy: -0.165 local terms energy: -535.625030 where: bonds (distance) C4'-P energy: -86.901 bonds (distance) P-C4' energy: -101.126 flat angles C4'-P-C4' energy: -111.917 flat angles P-C4'-P energy: -70.248 tors. eta vs tors. theta energy: -165.434 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1792.395183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.395183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.538021 (E_RNA) where: Base-Base interactions energy: -1278.508 where: short stacking energy: -514.130 Base-Backbone interact. energy: -0.927 local terms energy: -514.102679 where: bonds (distance) C4'-P energy: -98.331 bonds (distance) P-C4' energy: -78.495 flat angles C4'-P-C4' energy: -99.176 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -163.985 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1773.358062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.358062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.472732 (E_RNA) where: Base-Base interactions energy: -1311.283 where: short stacking energy: -533.578 Base-Backbone interact. energy: -3.830 local terms energy: -459.359963 where: bonds (distance) C4'-P energy: -74.381 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -99.409 flat angles P-C4'-P energy: -62.622 tors. eta vs tors. theta energy: -159.703 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1714.248600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.248600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.684132 (E_RNA) where: Base-Base interactions energy: -1245.734 where: short stacking energy: -493.265 Base-Backbone interact. energy: 0.159 local terms energy: -471.109109 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -69.947 flat angles C4'-P-C4' energy: -106.735 flat angles P-C4'-P energy: -67.440 tors. eta vs tors. theta energy: -152.911 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1730.338119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.338119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.663661 (E_RNA) where: Base-Base interactions energy: -1241.410 where: short stacking energy: -483.885 Base-Backbone interact. energy: -0.149 local terms energy: -490.104738 where: bonds (distance) C4'-P energy: -75.241 bonds (distance) P-C4' energy: -75.897 flat angles C4'-P-C4' energy: -104.203 flat angles P-C4'-P energy: -77.261 tors. eta vs tors. theta energy: -157.502 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1664.283711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.283711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.224492 (E_RNA) where: Base-Base interactions energy: -1200.002 where: short stacking energy: -460.029 Base-Backbone interact. energy: 1.048 local terms energy: -467.270396 where: bonds (distance) C4'-P energy: -74.859 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -103.076 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -141.785 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1598.832078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.832078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.726922 (E_RNA) where: Base-Base interactions energy: -1189.357 where: short stacking energy: -446.011 Base-Backbone interact. energy: -2.273 local terms energy: -415.096389 where: bonds (distance) C4'-P energy: -77.665 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -90.762 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -143.056 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1931.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.958864 (E_RNA) where: Base-Base interactions energy: -1373.795 where: short stacking energy: -548.248 Base-Backbone interact. energy: 1.696 local terms energy: -560.859780 where: bonds (distance) C4'-P energy: -98.301 bonds (distance) P-C4' energy: -103.775 flat angles C4'-P-C4' energy: -113.307 flat angles P-C4'-P energy: -80.551 tors. eta vs tors. theta energy: -164.927 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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1917.919331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.919331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.709776 (E_RNA) where: Base-Base interactions energy: -1369.995 where: short stacking energy: -565.361 Base-Backbone interact. energy: -0.408 local terms energy: -548.306716 where: bonds (distance) C4'-P energy: -95.084 bonds (distance) P-C4' energy: -91.092 flat angles C4'-P-C4' energy: -117.271 flat angles P-C4'-P energy: -77.807 tors. eta vs tors. theta energy: -167.052 Dist. restrs. and SS energy: 0.790 (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: 80 Temperature: 1.000000 Total energy: -1861.508963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.508963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.032306 (E_RNA) where: Base-Base interactions energy: -1322.647 where: short stacking energy: -527.569 Base-Backbone interact. energy: -0.176 local terms energy: -539.209428 where: bonds (distance) C4'-P energy: -85.570 bonds (distance) P-C4' energy: -88.427 flat angles C4'-P-C4' energy: -118.909 flat angles P-C4'-P energy: -81.655 tors. eta vs tors. theta energy: -164.649 Dist. restrs. and SS energy: 0.523 (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: 80 Temperature: 1.050000 Total energy: -1841.539184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.539184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.494172 (E_RNA) where: Base-Base interactions energy: -1318.984 where: short stacking energy: -544.685 Base-Backbone interact. energy: 0.462 local terms energy: -524.972174 where: bonds (distance) C4'-P energy: -88.082 bonds (distance) P-C4' energy: -82.043 flat angles C4'-P-C4' energy: -110.884 flat angles P-C4'-P energy: -82.507 tors. eta vs tors. theta energy: -161.457 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1796.452527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.452527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.551101 (E_RNA) where: Base-Base interactions energy: -1286.860 where: short stacking energy: -506.389 Base-Backbone interact. energy: 1.502 local terms energy: -512.193765 where: bonds (distance) C4'-P energy: -91.617 bonds (distance) P-C4' energy: -86.108 flat angles C4'-P-C4' energy: -107.023 flat angles P-C4'-P energy: -73.305 tors. eta vs tors. theta energy: -154.142 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1764.512445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.512445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.262294 (E_RNA) where: Base-Base interactions energy: -1260.477 where: short stacking energy: -503.446 Base-Backbone interact. energy: 1.147 local terms energy: -505.932402 where: bonds (distance) C4'-P energy: -79.320 bonds (distance) P-C4' energy: -92.189 flat angles C4'-P-C4' energy: -106.077 flat angles P-C4'-P energy: -67.686 tors. eta vs tors. theta energy: -160.660 Dist. restrs. and SS energy: 0.750 (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: 80 Temperature: 1.200000 Total energy: -1755.051696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.051696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.192763 (E_RNA) where: Base-Base interactions energy: -1261.739 where: short stacking energy: -504.880 Base-Backbone interact. energy: 2.024 local terms energy: -496.478083 where: bonds (distance) C4'-P energy: -81.176 bonds (distance) P-C4' energy: -76.150 flat angles C4'-P-C4' energy: -103.272 flat angles P-C4'-P energy: -72.410 tors. eta vs tors. theta energy: -163.469 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1709.816644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.816644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.960536 (E_RNA) where: Base-Base interactions energy: -1225.219 where: short stacking energy: -491.343 Base-Backbone interact. energy: -1.086 local terms energy: -486.655282 where: bonds (distance) C4'-P energy: -90.848 bonds (distance) P-C4' energy: -79.234 flat angles C4'-P-C4' energy: -103.815 flat angles P-C4'-P energy: -61.692 tors. eta vs tors. theta energy: -151.066 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: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1633.297936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.297936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.749203 (E_RNA) where: Base-Base interactions energy: -1188.267 where: short stacking energy: -467.099 Base-Backbone interact. energy: -1.992 local terms energy: -444.489967 where: bonds (distance) C4'-P energy: -76.265 bonds (distance) P-C4' energy: -73.421 flat angles C4'-P-C4' energy: -93.026 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -151.244 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1616.057657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.057657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.266106 (E_RNA) where: Base-Base interactions energy: -1147.591 where: short stacking energy: -435.406 Base-Backbone interact. energy: -0.128 local terms energy: -474.546440 where: bonds (distance) C4'-P energy: -72.685 bonds (distance) P-C4' energy: -86.800 flat angles C4'-P-C4' energy: -102.209 flat angles P-C4'-P energy: -66.845 tors. eta vs tors. theta energy: -146.007 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1939.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.327902 (E_RNA) where: Base-Base interactions energy: -1389.185 where: short stacking energy: -573.701 Base-Backbone interact. energy: -1.504 local terms energy: -549.638739 where: bonds (distance) C4'-P energy: -92.242 bonds (distance) P-C4' energy: -98.080 flat angles C4'-P-C4' energy: -107.193 flat angles P-C4'-P energy: -78.925 tors. eta vs tors. theta energy: -173.199 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1903.493240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.493240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.396835 (E_RNA) where: Base-Base interactions energy: -1348.506 where: short stacking energy: -547.225 Base-Backbone interact. energy: -0.224 local terms energy: -555.666782 where: bonds (distance) C4'-P energy: -84.340 bonds (distance) P-C4' energy: -102.047 flat angles C4'-P-C4' energy: -113.982 flat angles P-C4'-P energy: -84.901 tors. eta vs tors. theta energy: -170.396 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1852.506669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.506669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.905906 (E_RNA) where: Base-Base interactions energy: -1313.125 where: short stacking energy: -526.300 Base-Backbone interact. energy: 0.782 local terms energy: -541.562615 where: bonds (distance) C4'-P energy: -94.201 bonds (distance) P-C4' energy: -98.806 flat angles C4'-P-C4' energy: -105.690 flat angles P-C4'-P energy: -73.238 tors. eta vs tors. theta energy: -169.629 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1810.574477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.574477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.811941 (E_RNA) where: Base-Base interactions energy: -1287.898 where: short stacking energy: -510.673 Base-Backbone interact. energy: -0.407 local terms energy: -523.506991 where: bonds (distance) C4'-P energy: -96.809 bonds (distance) P-C4' energy: -91.641 flat angles C4'-P-C4' energy: -102.441 flat angles P-C4'-P energy: -76.318 tors. eta vs tors. theta energy: -156.297 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1802.080343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.080343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.983082 (E_RNA) where: Base-Base interactions energy: -1280.396 where: short stacking energy: -512.571 Base-Backbone interact. energy: -0.607 local terms energy: -521.979901 where: bonds (distance) C4'-P energy: -92.286 bonds (distance) P-C4' energy: -101.699 flat angles C4'-P-C4' energy: -109.966 flat angles P-C4'-P energy: -67.094 tors. eta vs tors. theta energy: -150.934 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1779.725936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.725936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.492311 (E_RNA) where: Base-Base interactions energy: -1265.145 where: short stacking energy: -506.221 Base-Backbone interact. energy: -0.795 local terms energy: -515.552696 where: bonds (distance) C4'-P energy: -82.735 bonds (distance) P-C4' energy: -92.150 flat angles C4'-P-C4' energy: -103.292 flat angles P-C4'-P energy: -76.859 tors. eta vs tors. theta energy: -160.517 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1738.392305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.392305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.336467 (E_RNA) where: Base-Base interactions energy: -1252.559 where: short stacking energy: -505.785 Base-Backbone interact. energy: -0.677 local terms energy: -487.100029 where: bonds (distance) C4'-P energy: -73.949 bonds (distance) P-C4' energy: -82.883 flat angles C4'-P-C4' energy: -102.093 flat angles P-C4'-P energy: -71.361 tors. eta vs tors. theta energy: -156.814 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1705.611243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.611243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.108790 (E_RNA) where: Base-Base interactions energy: -1223.654 where: short stacking energy: -488.072 Base-Backbone interact. energy: -0.053 local terms energy: -484.401642 where: bonds (distance) C4'-P energy: -75.931 bonds (distance) P-C4' energy: -92.439 flat angles C4'-P-C4' energy: -95.744 flat angles P-C4'-P energy: -71.569 tors. eta vs tors. theta energy: -148.719 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1673.513494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.513494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.434007 (E_RNA) where: Base-Base interactions energy: -1218.946 where: short stacking energy: -477.717 Base-Backbone interact. energy: -2.617 local terms energy: -453.871313 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -88.585 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -159.096 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1604.235727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.235727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.956534 (E_RNA) where: Base-Base interactions energy: -1165.827 where: short stacking energy: -454.435 Base-Backbone interact. energy: 2.127 local terms energy: -443.256138 where: bonds (distance) C4'-P energy: -80.977 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -90.750 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -141.538 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1956.633386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.633386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.302687 (E_RNA) where: Base-Base interactions energy: -1376.793 where: short stacking energy: -557.687 Base-Backbone interact. energy: 0.878 local terms energy: -581.387602 where: bonds (distance) C4'-P energy: -102.571 bonds (distance) P-C4' energy: -99.479 flat angles C4'-P-C4' energy: -114.478 flat angles P-C4'-P energy: -90.592 tors. eta vs tors. theta energy: -174.268 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1907.759475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.759475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.918141 (E_RNA) where: Base-Base interactions energy: -1332.358 where: short stacking energy: -550.452 Base-Backbone interact. energy: -0.416 local terms energy: -576.144235 where: bonds (distance) C4'-P energy: -106.400 bonds (distance) P-C4' energy: -99.427 flat angles C4'-P-C4' energy: -114.592 flat angles P-C4'-P energy: -83.368 tors. eta vs tors. theta energy: -172.358 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1853.304775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.304775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.507372 (E_RNA) where: Base-Base interactions energy: -1307.754 where: short stacking energy: -521.320 Base-Backbone interact. energy: -0.404 local terms energy: -546.349125 where: bonds (distance) C4'-P energy: -97.358 bonds (distance) P-C4' energy: -90.228 flat angles C4'-P-C4' energy: -111.315 flat angles P-C4'-P energy: -76.128 tors. eta vs tors. theta energy: -171.320 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1815.293795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.293795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.737220 (E_RNA) where: Base-Base interactions energy: -1280.128 where: short stacking energy: -521.804 Base-Backbone interact. energy: -1.214 local terms energy: -535.395414 where: bonds (distance) C4'-P energy: -99.139 bonds (distance) P-C4' energy: -91.153 flat angles C4'-P-C4' energy: -112.635 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -162.743 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1792.611165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.611165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.414416 (E_RNA) where: Base-Base interactions energy: -1277.291 where: short stacking energy: -505.505 Base-Backbone interact. energy: 0.955 local terms energy: -518.077926 where: bonds (distance) C4'-P energy: -96.051 bonds (distance) P-C4' energy: -82.025 flat angles C4'-P-C4' energy: -108.259 flat angles P-C4'-P energy: -78.478 tors. eta vs tors. theta energy: -153.265 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1780.800505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.800505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.344878 (E_RNA) where: Base-Base interactions energy: -1277.957 where: short stacking energy: -502.448 Base-Backbone interact. energy: -0.563 local terms energy: -503.824525 where: bonds (distance) C4'-P energy: -86.001 bonds (distance) P-C4' energy: -79.143 flat angles C4'-P-C4' energy: -105.840 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -158.420 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1771.905898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.905898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.158513 (E_RNA) where: Base-Base interactions energy: -1267.723 where: short stacking energy: -511.761 Base-Backbone interact. energy: -1.151 local terms energy: -504.284582 where: bonds (distance) C4'-P energy: -82.743 bonds (distance) P-C4' energy: -85.482 flat angles C4'-P-C4' energy: -109.864 flat angles P-C4'-P energy: -66.051 tors. eta vs tors. theta energy: -160.144 Dist. restrs. and SS energy: 1.253 (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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1704.152120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.152120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.349407 (E_RNA) where: Base-Base interactions energy: -1224.798 where: short stacking energy: -484.446 Base-Backbone interact. energy: -1.475 local terms energy: -479.076351 where: bonds (distance) C4'-P energy: -91.622 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -98.960 flat angles P-C4'-P energy: -63.558 tors. eta vs tors. theta energy: -150.133 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1668.134508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.134508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.105129 (E_RNA) where: Base-Base interactions energy: -1204.282 where: short stacking energy: -463.937 Base-Backbone interact. energy: -0.509 local terms energy: -464.314605 where: bonds (distance) C4'-P energy: -81.910 bonds (distance) P-C4' energy: -71.048 flat angles C4'-P-C4' energy: -101.803 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -148.803 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1620.909556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.909556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.526861 (E_RNA) where: Base-Base interactions energy: -1190.585 where: short stacking energy: -470.617 Base-Backbone interact. energy: 0.722 local terms energy: -433.663581 where: bonds (distance) C4'-P energy: -64.674 bonds (distance) P-C4' energy: -70.150 flat angles C4'-P-C4' energy: -92.793 flat angles P-C4'-P energy: -63.405 tors. eta vs tors. theta energy: -142.643 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1940.255861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.255861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.378569 (E_RNA) where: Base-Base interactions energy: -1379.564 where: short stacking energy: -552.097 Base-Backbone interact. energy: -1.703 local terms energy: -560.111642 where: bonds (distance) C4'-P energy: -98.275 bonds (distance) P-C4' energy: -94.736 flat angles C4'-P-C4' energy: -118.902 flat angles P-C4'-P energy: -76.286 tors. eta vs tors. theta energy: -171.912 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1905.639860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.639860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.976425 (E_RNA) where: Base-Base interactions energy: -1358.256 where: short stacking energy: -548.524 Base-Backbone interact. energy: 0.912 local terms energy: -549.633280 where: bonds (distance) C4'-P energy: -88.376 bonds (distance) P-C4' energy: -93.282 flat angles C4'-P-C4' energy: -114.868 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -171.445 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1839.899496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.899496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.938038 (E_RNA) where: Base-Base interactions energy: -1297.893 where: short stacking energy: -514.356 Base-Backbone interact. energy: -0.250 local terms energy: -542.794951 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -106.481 flat angles C4'-P-C4' energy: -113.878 flat angles P-C4'-P energy: -82.514 tors. eta vs tors. theta energy: -159.135 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1839.220392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.220392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.953878 (E_RNA) where: Base-Base interactions energy: -1328.693 where: short stacking energy: -536.261 Base-Backbone interact. energy: 3.070 local terms energy: -515.331169 where: bonds (distance) C4'-P energy: -75.700 bonds (distance) P-C4' energy: -87.465 flat angles C4'-P-C4' energy: -112.947 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -158.543 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1809.886509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.886509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.376270 (E_RNA) where: Base-Base interactions energy: -1284.041 where: short stacking energy: -514.407 Base-Backbone interact. energy: -2.726 local terms energy: -524.609998 where: bonds (distance) C4'-P energy: -82.150 bonds (distance) P-C4' energy: -91.056 flat angles C4'-P-C4' energy: -110.258 flat angles P-C4'-P energy: -80.515 tors. eta vs tors. theta energy: -160.631 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1753.358305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.358305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.661938 (E_RNA) where: Base-Base interactions energy: -1278.613 where: short stacking energy: -484.675 Base-Backbone interact. energy: -0.555 local terms energy: -475.493826 where: bonds (distance) C4'-P energy: -87.631 bonds (distance) P-C4' energy: -84.616 flat angles C4'-P-C4' energy: -94.317 flat angles P-C4'-P energy: -60.656 tors. eta vs tors. theta energy: -148.273 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1764.144571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.144571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.643937 (E_RNA) where: Base-Base interactions energy: -1282.493 where: short stacking energy: -507.643 Base-Backbone interact. energy: 0.926 local terms energy: -484.077139 where: bonds (distance) C4'-P energy: -86.611 bonds (distance) P-C4' energy: -82.949 flat angles C4'-P-C4' energy: -100.955 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -155.525 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1687.711765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.711765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.907022 (E_RNA) where: Base-Base interactions energy: -1191.042 where: short stacking energy: -472.246 Base-Backbone interact. energy: 5.042 local terms energy: -503.906624 where: bonds (distance) C4'-P energy: -88.257 bonds (distance) P-C4' energy: -89.609 flat angles C4'-P-C4' energy: -107.163 flat angles P-C4'-P energy: -70.707 tors. eta vs tors. theta energy: -148.172 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1678.437310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.437310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.313781 (E_RNA) where: Base-Base interactions energy: -1203.511 where: short stacking energy: -475.507 Base-Backbone interact. energy: -1.802 local terms energy: -475.000986 where: bonds (distance) C4'-P energy: -83.292 bonds (distance) P-C4' energy: -67.399 flat angles C4'-P-C4' energy: -109.138 flat angles P-C4'-P energy: -60.573 tors. eta vs tors. theta energy: -154.600 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1625.041326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.041326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.406837 (E_RNA) where: Base-Base interactions energy: -1196.771 where: short stacking energy: -479.267 Base-Backbone interact. energy: -0.928 local terms energy: -429.707671 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -92.994 flat angles P-C4'-P energy: -63.438 tors. eta vs tors. theta energy: -148.213 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1941.336067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.336067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.331938 (E_RNA) where: Base-Base interactions energy: -1363.180 where: short stacking energy: -553.253 Base-Backbone interact. energy: -0.233 local terms energy: -578.918737 where: bonds (distance) C4'-P energy: -103.612 bonds (distance) P-C4' energy: -103.174 flat angles C4'-P-C4' energy: -120.529 flat angles P-C4'-P energy: -79.596 tors. eta vs tors. theta energy: -172.008 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1936.162138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.162138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.632306 (E_RNA) where: Base-Base interactions energy: -1399.487 where: short stacking energy: -577.230 Base-Backbone interact. energy: -0.780 local terms energy: -537.365290 where: bonds (distance) C4'-P energy: -79.616 bonds (distance) P-C4' energy: -92.446 flat angles C4'-P-C4' energy: -112.101 flat angles P-C4'-P energy: -78.307 tors. eta vs tors. theta energy: -174.894 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1849.009093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.009093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.570922 (E_RNA) where: Base-Base interactions energy: -1308.250 where: short stacking energy: -533.121 Base-Backbone interact. energy: 0.057 local terms energy: -542.377714 where: bonds (distance) C4'-P energy: -81.237 bonds (distance) P-C4' energy: -103.197 flat angles C4'-P-C4' energy: -107.922 flat angles P-C4'-P energy: -83.990 tors. eta vs tors. theta energy: -166.031 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1823.951127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.951127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.973155 (E_RNA) where: Base-Base interactions energy: -1312.182 where: short stacking energy: -544.101 Base-Backbone interact. energy: -0.195 local terms energy: -512.595625 where: bonds (distance) C4'-P energy: -81.815 bonds (distance) P-C4' energy: -85.471 flat angles C4'-P-C4' energy: -107.539 flat angles P-C4'-P energy: -69.988 tors. eta vs tors. theta energy: -167.782 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1792.977211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.977211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.075989 (E_RNA) where: Base-Base interactions energy: -1287.846 where: short stacking energy: -512.615 Base-Backbone interact. energy: 2.354 local terms energy: -509.584646 where: bonds (distance) C4'-P energy: -72.324 bonds (distance) P-C4' energy: -93.930 flat angles C4'-P-C4' energy: -102.803 flat angles P-C4'-P energy: -74.078 tors. eta vs tors. theta energy: -166.450 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1775.725534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.725534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.189320 (E_RNA) where: Base-Base interactions energy: -1270.391 where: short stacking energy: -508.402 Base-Backbone interact. energy: -1.564 local terms energy: -505.234429 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -99.398 flat angles C4'-P-C4' energy: -108.234 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -157.918 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1729.767021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.767021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.789840 (E_RNA) where: Base-Base interactions energy: -1250.803 where: short stacking energy: -476.420 Base-Backbone interact. energy: 2.868 local terms energy: -482.854744 where: bonds (distance) C4'-P energy: -84.240 bonds (distance) P-C4' energy: -92.449 flat angles C4'-P-C4' energy: -99.582 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -151.295 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1713.459463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.459463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.894123 (E_RNA) where: Base-Base interactions energy: -1230.669 where: short stacking energy: -490.553 Base-Backbone interact. energy: -0.313 local terms energy: -484.912098 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -75.956 flat angles C4'-P-C4' energy: -106.767 flat angles P-C4'-P energy: -75.865 tors. eta vs tors. theta energy: -152.149 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1645.074052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.074052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.440850 (E_RNA) where: Base-Base interactions energy: -1201.921 where: short stacking energy: -467.557 Base-Backbone interact. energy: -3.055 local terms energy: -442.465470 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -83.094 flat angles C4'-P-C4' energy: -88.034 flat angles P-C4'-P energy: -67.385 tors. eta vs tors. theta energy: -142.604 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1637.141268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.141268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.323255 (E_RNA) where: Base-Base interactions energy: -1190.598 where: short stacking energy: -476.755 Base-Backbone interact. energy: -1.318 local terms energy: -447.406813 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -87.315 flat angles C4'-P-C4' energy: -87.809 flat angles P-C4'-P energy: -65.876 tors. eta vs tors. theta energy: -143.152 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1941.674361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.674361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.630270 (E_RNA) where: Base-Base interactions energy: -1375.572 where: short stacking energy: -558.628 Base-Backbone interact. energy: 0.053 local terms energy: -567.111285 where: bonds (distance) C4'-P energy: -99.571 bonds (distance) P-C4' energy: -99.988 flat angles C4'-P-C4' energy: -118.268 flat angles P-C4'-P energy: -80.226 tors. eta vs tors. theta energy: -169.058 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1943.330552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.330552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.097560 (E_RNA) where: Base-Base interactions energy: -1385.943 where: short stacking energy: -567.850 Base-Backbone interact. energy: 1.487 local terms energy: -559.641428 where: bonds (distance) C4'-P energy: -96.624 bonds (distance) P-C4' energy: -90.440 flat angles C4'-P-C4' energy: -116.968 flat angles P-C4'-P energy: -79.028 tors. eta vs tors. theta energy: -176.582 Dist. restrs. and SS energy: 0.767 (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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1849.950690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.950690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.068587 (E_RNA) where: Base-Base interactions energy: -1312.135 where: short stacking energy: -531.287 Base-Backbone interact. energy: -0.546 local terms energy: -538.387939 where: bonds (distance) C4'-P energy: -99.978 bonds (distance) P-C4' energy: -86.622 flat angles C4'-P-C4' energy: -108.806 flat angles P-C4'-P energy: -81.319 tors. eta vs tors. theta energy: -161.664 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1835.839294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.839294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.264620 (E_RNA) where: Base-Base interactions energy: -1317.503 where: short stacking energy: -529.011 Base-Backbone interact. energy: 1.107 local terms energy: -520.869124 where: bonds (distance) C4'-P energy: -79.880 bonds (distance) P-C4' energy: -92.526 flat angles C4'-P-C4' energy: -118.470 flat angles P-C4'-P energy: -79.848 tors. eta vs tors. theta energy: -150.145 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1794.831171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.831171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.363716 (E_RNA) where: Base-Base interactions energy: -1295.122 where: short stacking energy: -513.545 Base-Backbone interact. energy: -0.315 local terms energy: -500.927493 where: bonds (distance) C4'-P energy: -92.000 bonds (distance) P-C4' energy: -92.268 flat angles C4'-P-C4' energy: -101.588 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -155.103 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1775.273442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.273442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.413731 (E_RNA) where: Base-Base interactions energy: -1263.005 where: short stacking energy: -489.191 Base-Backbone interact. energy: 1.733 local terms energy: -515.141462 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -111.337 flat angles P-C4'-P energy: -78.720 tors. eta vs tors. theta energy: -162.588 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1736.083217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.083217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.033837 (E_RNA) where: Base-Base interactions energy: -1244.340 where: short stacking energy: -487.590 Base-Backbone interact. energy: -0.404 local terms energy: -492.289646 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -90.262 flat angles C4'-P-C4' energy: -109.862 flat angles P-C4'-P energy: -69.236 tors. eta vs tors. theta energy: -159.186 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1698.664332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.664332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.343506 (E_RNA) where: Base-Base interactions energy: -1234.761 where: short stacking energy: -475.812 Base-Backbone interact. energy: -0.263 local terms energy: -465.319667 where: bonds (distance) C4'-P energy: -84.512 bonds (distance) P-C4' energy: -67.696 flat angles C4'-P-C4' energy: -97.654 flat angles P-C4'-P energy: -71.324 tors. eta vs tors. theta energy: -144.134 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1681.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.906464 (E_RNA) where: Base-Base interactions energy: -1190.104 where: short stacking energy: -453.719 Base-Backbone interact. energy: -0.558 local terms energy: -492.244809 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -89.664 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -76.035 tors. eta vs tors. theta energy: -149.305 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1605.717716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.717716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.800618 (E_RNA) where: Base-Base interactions energy: -1201.956 where: short stacking energy: -464.634 Base-Backbone interact. energy: 0.337 local terms energy: -407.181459 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -81.408 flat angles C4'-P-C4' energy: -87.574 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -138.958 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1963.979291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.979291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.931845 (E_RNA) where: Base-Base interactions energy: -1403.182 where: short stacking energy: -572.951 Base-Backbone interact. energy: 0.100 local terms energy: -561.849852 where: bonds (distance) C4'-P energy: -94.935 bonds (distance) P-C4' energy: -103.369 flat angles C4'-P-C4' energy: -117.055 flat angles P-C4'-P energy: -68.331 tors. eta vs tors. theta energy: -178.159 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1923.378692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.378692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.446136 (E_RNA) where: Base-Base interactions energy: -1369.376 where: short stacking energy: -560.034 Base-Backbone interact. energy: -0.635 local terms energy: -554.434951 where: bonds (distance) C4'-P energy: -86.634 bonds (distance) P-C4' energy: -97.320 flat angles C4'-P-C4' energy: -114.631 flat angles P-C4'-P energy: -83.709 tors. eta vs tors. theta energy: -172.141 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1855.439395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.439395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.726890 (E_RNA) where: Base-Base interactions energy: -1313.519 where: short stacking energy: -538.065 Base-Backbone interact. energy: -0.295 local terms energy: -542.912828 where: bonds (distance) C4'-P energy: -90.452 bonds (distance) P-C4' energy: -102.124 flat angles C4'-P-C4' energy: -105.400 flat angles P-C4'-P energy: -80.925 tors. eta vs tors. theta energy: -164.011 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1829.456647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.456647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.244882 (E_RNA) where: Base-Base interactions energy: -1319.065 where: short stacking energy: -538.552 Base-Backbone interact. energy: -0.199 local terms energy: -511.981126 where: bonds (distance) C4'-P energy: -80.306 bonds (distance) P-C4' energy: -87.895 flat angles C4'-P-C4' energy: -111.658 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -156.534 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1835.654518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.654518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.226461 (E_RNA) where: Base-Base interactions energy: -1309.910 where: short stacking energy: -537.783 Base-Backbone interact. energy: -0.716 local terms energy: -526.600419 where: bonds (distance) C4'-P energy: -90.243 bonds (distance) P-C4' energy: -84.628 flat angles C4'-P-C4' energy: -103.350 flat angles P-C4'-P energy: -81.376 tors. eta vs tors. theta energy: -167.003 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1762.670113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.670113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.094654 (E_RNA) where: Base-Base interactions energy: -1253.132 where: short stacking energy: -489.307 Base-Backbone interact. energy: 0.610 local terms energy: -511.572399 where: bonds (distance) C4'-P energy: -91.697 bonds (distance) P-C4' energy: -79.727 flat angles C4'-P-C4' energy: -110.648 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -153.202 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1715.871610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.871610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.266621 (E_RNA) where: Base-Base interactions energy: -1239.050 where: short stacking energy: -488.940 Base-Backbone interact. energy: 0.594 local terms energy: -478.810695 where: bonds (distance) C4'-P energy: -81.341 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -107.380 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -146.416 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1699.228817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.228817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.047113 (E_RNA) where: Base-Base interactions energy: -1231.065 where: short stacking energy: -503.281 Base-Backbone interact. energy: 2.277 local terms energy: -473.258720 where: bonds (distance) C4'-P energy: -83.951 bonds (distance) P-C4' energy: -73.973 flat angles C4'-P-C4' energy: -95.098 flat angles P-C4'-P energy: -64.246 tors. eta vs tors. theta energy: -155.991 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1674.843039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.843039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.107966 (E_RNA) where: Base-Base interactions energy: -1201.769 where: short stacking energy: -485.591 Base-Backbone interact. energy: 1.020 local terms energy: -476.359624 where: bonds (distance) C4'-P energy: -92.051 bonds (distance) P-C4' energy: -80.016 flat angles C4'-P-C4' energy: -93.910 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -152.293 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1654.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.436350 (E_RNA) where: Base-Base interactions energy: -1200.690 where: short stacking energy: -475.019 Base-Backbone interact. energy: -0.606 local terms energy: -456.140070 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -81.571 flat angles C4'-P-C4' energy: -95.422 flat angles P-C4'-P energy: -61.620 tors. eta vs tors. theta energy: -145.544 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1961.580408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.580408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.463591 (E_RNA) where: Base-Base interactions energy: -1398.034 where: short stacking energy: -572.061 Base-Backbone interact. energy: -0.316 local terms energy: -564.114183 where: bonds (distance) C4'-P energy: -102.305 bonds (distance) P-C4' energy: -99.642 flat angles C4'-P-C4' energy: -116.858 flat angles P-C4'-P energy: -75.476 tors. eta vs tors. theta energy: -169.834 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1912.300199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.300199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.111461 (E_RNA) where: Base-Base interactions energy: -1358.305 where: short stacking energy: -547.598 Base-Backbone interact. energy: -0.681 local terms energy: -554.126186 where: bonds (distance) C4'-P energy: -91.943 bonds (distance) P-C4' energy: -103.385 flat angles C4'-P-C4' energy: -106.493 flat angles P-C4'-P energy: -77.635 tors. eta vs tors. theta energy: -174.671 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1876.236485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.236485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.149219 (E_RNA) where: Base-Base interactions energy: -1339.474 where: short stacking energy: -537.267 Base-Backbone interact. energy: 3.020 local terms energy: -540.695785 where: bonds (distance) C4'-P energy: -92.931 bonds (distance) P-C4' energy: -88.278 flat angles C4'-P-C4' energy: -115.438 flat angles P-C4'-P energy: -77.469 tors. eta vs tors. theta energy: -166.580 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1846.006032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.006032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.282787 (E_RNA) where: Base-Base interactions energy: -1314.199 where: short stacking energy: -525.826 Base-Backbone interact. energy: 1.381 local terms energy: -534.464793 where: bonds (distance) C4'-P energy: -90.095 bonds (distance) P-C4' energy: -92.123 flat angles C4'-P-C4' energy: -106.601 flat angles P-C4'-P energy: -79.841 tors. eta vs tors. theta energy: -165.805 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1786.823897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.823897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.305747 (E_RNA) where: Base-Base interactions energy: -1272.534 where: short stacking energy: -509.351 Base-Backbone interact. energy: 0.002 local terms energy: -516.773218 where: bonds (distance) C4'-P energy: -75.867 bonds (distance) P-C4' energy: -91.399 flat angles C4'-P-C4' energy: -113.196 flat angles P-C4'-P energy: -79.934 tors. eta vs tors. theta energy: -156.378 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1756.987753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.987753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.329701 (E_RNA) where: Base-Base interactions energy: -1265.332 where: short stacking energy: -497.643 Base-Backbone interact. energy: -0.769 local terms energy: -493.229197 where: bonds (distance) C4'-P energy: -90.913 bonds (distance) P-C4' energy: -75.356 flat angles C4'-P-C4' energy: -101.394 flat angles P-C4'-P energy: -71.888 tors. eta vs tors. theta energy: -153.678 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1750.959067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.959067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.467286 (E_RNA) where: Base-Base interactions energy: -1247.298 where: short stacking energy: -500.401 Base-Backbone interact. energy: 1.087 local terms energy: -506.255979 where: bonds (distance) C4'-P energy: -91.868 bonds (distance) P-C4' energy: -84.007 flat angles C4'-P-C4' energy: -109.300 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -160.316 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1682.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.968521 (E_RNA) where: Base-Base interactions energy: -1239.505 where: short stacking energy: -489.066 Base-Backbone interact. energy: -0.894 local terms energy: -443.569485 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -82.288 flat angles C4'-P-C4' energy: -92.900 flat angles P-C4'-P energy: -61.497 tors. eta vs tors. theta energy: -139.873 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1658.347174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.347174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.417928 (E_RNA) where: Base-Base interactions energy: -1218.300 where: short stacking energy: -469.851 Base-Backbone interact. energy: -1.590 local terms energy: -439.528635 where: bonds (distance) C4'-P energy: -77.020 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -98.290 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -147.329 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1617.601664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.601664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.821415 (E_RNA) where: Base-Base interactions energy: -1189.553 where: short stacking energy: -457.382 Base-Backbone interact. energy: -1.275 local terms energy: -428.994271 where: bonds (distance) C4'-P energy: -66.588 bonds (distance) P-C4' energy: -84.736 flat angles C4'-P-C4' energy: -97.369 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -135.083 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1948.277171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.277171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.217319 (E_RNA) where: Base-Base interactions energy: -1375.305 where: short stacking energy: -568.380 Base-Backbone interact. energy: 0.068 local terms energy: -573.980798 where: bonds (distance) C4'-P energy: -97.975 bonds (distance) P-C4' energy: -94.701 flat angles C4'-P-C4' energy: -121.720 flat angles P-C4'-P energy: -84.823 tors. eta vs tors. theta energy: -174.762 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1922.095949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.095949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.008267 (E_RNA) where: Base-Base interactions energy: -1371.448 where: short stacking energy: -564.972 Base-Backbone interact. energy: -2.081 local terms energy: -549.480231 where: bonds (distance) C4'-P energy: -82.064 bonds (distance) P-C4' energy: -96.020 flat angles C4'-P-C4' energy: -119.339 flat angles P-C4'-P energy: -74.217 tors. eta vs tors. theta energy: -177.839 Dist. restrs. and SS energy: 0.912 (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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1856.498806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.263588 (E_RNA) where: Base-Base interactions energy: -1333.300 where: short stacking energy: -537.008 Base-Backbone interact. energy: -1.142 local terms energy: -522.821663 where: bonds (distance) C4'-P energy: -91.495 bonds (distance) P-C4' energy: -88.381 flat angles C4'-P-C4' energy: -104.361 flat angles P-C4'-P energy: -77.535 tors. eta vs tors. theta energy: -161.049 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1852.841823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.841823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.865562 (E_RNA) where: Base-Base interactions energy: -1315.533 where: short stacking energy: -536.148 Base-Backbone interact. energy: -1.863 local terms energy: -536.469720 where: bonds (distance) C4'-P energy: -86.326 bonds (distance) P-C4' energy: -82.393 flat angles C4'-P-C4' energy: -114.145 flat angles P-C4'-P energy: -85.227 tors. eta vs tors. theta energy: -168.378 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1775.824877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.824877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.616333 (E_RNA) where: Base-Base interactions energy: -1262.594 where: short stacking energy: -493.809 Base-Backbone interact. energy: 0.382 local terms energy: -514.404641 where: bonds (distance) C4'-P energy: -87.004 bonds (distance) P-C4' energy: -94.917 flat angles C4'-P-C4' energy: -112.487 flat angles P-C4'-P energy: -72.694 tors. eta vs tors. theta energy: -147.302 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1773.390843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.390843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.060547 (E_RNA) where: Base-Base interactions energy: -1278.203 where: short stacking energy: -513.203 Base-Backbone interact. energy: -1.998 local terms energy: -494.859988 where: bonds (distance) C4'-P energy: -82.187 bonds (distance) P-C4' energy: -81.723 flat angles C4'-P-C4' energy: -95.266 flat angles P-C4'-P energy: -67.533 tors. eta vs tors. theta energy: -168.151 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1752.386521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.386521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.654937 (E_RNA) where: Base-Base interactions energy: -1281.157 where: short stacking energy: -511.959 Base-Backbone interact. energy: -1.034 local terms energy: -471.464436 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -89.832 flat angles C4'-P-C4' energy: -94.189 flat angles P-C4'-P energy: -70.161 tors. eta vs tors. theta energy: -154.304 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1672.146564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.146564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.960906 (E_RNA) where: Base-Base interactions energy: -1232.829 where: short stacking energy: -496.826 Base-Backbone interact. energy: -1.082 local terms energy: -440.050550 where: bonds (distance) C4'-P energy: -71.712 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -86.722 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -155.088 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1668.500198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.500198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.792213 (E_RNA) where: Base-Base interactions energy: -1233.476 where: short stacking energy: -493.589 Base-Backbone interact. energy: -0.866 local terms energy: -435.450200 where: bonds (distance) C4'-P energy: -75.623 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -100.817 flat angles P-C4'-P energy: -51.151 tors. eta vs tors. theta energy: -150.802 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1631.712155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.712155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.448794 (E_RNA) where: Base-Base interactions energy: -1194.795 where: short stacking energy: -453.417 Base-Backbone interact. energy: 0.195 local terms energy: -438.849220 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -97.905 flat angles P-C4'-P energy: -62.001 tors. eta vs tors. theta energy: -138.522 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1954.218357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.218357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.093975 (E_RNA) where: Base-Base interactions energy: -1378.526 where: short stacking energy: -556.443 Base-Backbone interact. energy: -0.555 local terms energy: -576.013425 where: bonds (distance) C4'-P energy: -94.765 bonds (distance) P-C4' energy: -98.079 flat angles C4'-P-C4' energy: -119.279 flat angles P-C4'-P energy: -84.821 tors. eta vs tors. theta energy: -179.070 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1921.725701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.725701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.791643 (E_RNA) where: Base-Base interactions energy: -1362.757 where: short stacking energy: -543.259 Base-Backbone interact. energy: -0.802 local terms energy: -559.232398 where: bonds (distance) C4'-P energy: -93.108 bonds (distance) P-C4' energy: -97.963 flat angles C4'-P-C4' energy: -117.202 flat angles P-C4'-P energy: -77.681 tors. eta vs tors. theta energy: -173.279 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1826.807423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.807423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.669614 (E_RNA) where: Base-Base interactions energy: -1305.972 where: short stacking energy: -523.349 Base-Backbone interact. energy: -0.565 local terms energy: -521.132789 where: bonds (distance) C4'-P energy: -97.082 bonds (distance) P-C4' energy: -89.279 flat angles C4'-P-C4' energy: -106.251 flat angles P-C4'-P energy: -73.112 tors. eta vs tors. theta energy: -155.408 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1838.770282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.770282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.559476 (E_RNA) where: Base-Base interactions energy: -1313.438 where: short stacking energy: -532.275 Base-Backbone interact. energy: -0.491 local terms energy: -526.631236 where: bonds (distance) C4'-P energy: -78.837 bonds (distance) P-C4' energy: -91.124 flat angles C4'-P-C4' energy: -108.127 flat angles P-C4'-P energy: -78.858 tors. eta vs tors. theta energy: -169.685 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1787.921808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.921808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.665306 (E_RNA) where: Base-Base interactions energy: -1274.573 where: short stacking energy: -503.074 Base-Backbone interact. energy: -0.537 local terms energy: -513.554868 where: bonds (distance) C4'-P energy: -84.196 bonds (distance) P-C4' energy: -93.072 flat angles C4'-P-C4' energy: -102.889 flat angles P-C4'-P energy: -81.319 tors. eta vs tors. theta energy: -152.079 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1776.049589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.049589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.625301 (E_RNA) where: Base-Base interactions energy: -1272.718 where: short stacking energy: -507.591 Base-Backbone interact. energy: -1.422 local terms energy: -504.484730 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -82.207 flat angles C4'-P-C4' energy: -117.217 flat angles P-C4'-P energy: -74.566 tors. eta vs tors. theta energy: -154.206 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1716.708382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.708382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.533958 (E_RNA) where: Base-Base interactions energy: -1245.786 where: short stacking energy: -483.723 Base-Backbone interact. energy: -1.571 local terms energy: -471.176944 where: bonds (distance) C4'-P energy: -71.481 bonds (distance) P-C4' energy: -91.975 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -70.028 tors. eta vs tors. theta energy: -143.494 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1658.140277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.140277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.021799 (E_RNA) where: Base-Base interactions energy: -1189.135 where: short stacking energy: -463.953 Base-Backbone interact. energy: 1.452 local terms energy: -471.338870 where: bonds (distance) C4'-P energy: -80.708 bonds (distance) P-C4' energy: -93.269 flat angles C4'-P-C4' energy: -96.158 flat angles P-C4'-P energy: -59.204 tors. eta vs tors. theta energy: -142.000 Dist. restrs. and SS energy: 0.882 (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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1659.157369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.157369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.353986 (E_RNA) where: Base-Base interactions energy: -1202.944 where: short stacking energy: -467.080 Base-Backbone interact. energy: 2.198 local terms energy: -460.608192 where: bonds (distance) C4'-P energy: -76.127 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -94.912 flat angles P-C4'-P energy: -74.145 tors. eta vs tors. theta energy: -146.734 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1657.600121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.600121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.710930 (E_RNA) where: Base-Base interactions energy: -1196.319 where: short stacking energy: -475.304 Base-Backbone interact. energy: -0.438 local terms energy: -462.953445 where: bonds (distance) C4'-P energy: -85.559 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -107.180 flat angles P-C4'-P energy: -63.878 tors. eta vs tors. theta energy: -149.906 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1964.031989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.031989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.601436 (E_RNA) where: Base-Base interactions energy: -1400.138 where: short stacking energy: -577.214 Base-Backbone interact. energy: -1.005 local terms energy: -564.458551 where: bonds (distance) C4'-P energy: -96.636 bonds (distance) P-C4' energy: -91.060 flat angles C4'-P-C4' energy: -115.818 flat angles P-C4'-P energy: -81.932 tors. eta vs tors. theta energy: -179.012 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1910.615759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.615759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.646053 (E_RNA) where: Base-Base interactions energy: -1356.485 where: short stacking energy: -568.412 Base-Backbone interact. energy: -0.952 local terms energy: -554.209103 where: bonds (distance) C4'-P energy: -90.812 bonds (distance) P-C4' energy: -94.546 flat angles C4'-P-C4' energy: -109.798 flat angles P-C4'-P energy: -83.721 tors. eta vs tors. theta energy: -175.332 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1879.511574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.511574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.856061 (E_RNA) where: Base-Base interactions energy: -1349.230 where: short stacking energy: -549.798 Base-Backbone interact. energy: 0.180 local terms energy: -531.805384 where: bonds (distance) C4'-P energy: -98.808 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -100.861 flat angles P-C4'-P energy: -85.128 tors. eta vs tors. theta energy: -167.607 Dist. restrs. and SS energy: 1.344 (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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1833.070322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.070322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.565263 (E_RNA) where: Base-Base interactions energy: -1301.388 where: short stacking energy: -515.866 Base-Backbone interact. energy: -1.078 local terms energy: -532.099446 where: bonds (distance) C4'-P energy: -91.249 bonds (distance) P-C4' energy: -91.745 flat angles C4'-P-C4' energy: -108.590 flat angles P-C4'-P energy: -80.708 tors. eta vs tors. theta energy: -159.808 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1806.178364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.178364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.649268 (E_RNA) where: Base-Base interactions energy: -1269.924 where: short stacking energy: -505.607 Base-Backbone interact. energy: -0.629 local terms energy: -538.096073 where: bonds (distance) C4'-P energy: -90.836 bonds (distance) P-C4' energy: -100.087 flat angles C4'-P-C4' energy: -107.270 flat angles P-C4'-P energy: -75.283 tors. eta vs tors. theta energy: -164.620 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: 90 Temperature: 1.150000 Total energy: -1762.102501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.102501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.177553 (E_RNA) where: Base-Base interactions energy: -1255.272 where: short stacking energy: -497.846 Base-Backbone interact. energy: -1.160 local terms energy: -506.745693 where: bonds (distance) C4'-P energy: -87.380 bonds (distance) P-C4' energy: -78.747 flat angles C4'-P-C4' energy: -107.131 flat angles P-C4'-P energy: -76.820 tors. eta vs tors. theta energy: -156.669 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1729.199990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.199990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.786720 (E_RNA) where: Base-Base interactions energy: -1275.986 where: short stacking energy: -493.193 Base-Backbone interact. energy: -0.781 local terms energy: -453.020630 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -82.279 flat angles C4'-P-C4' energy: -96.308 flat angles P-C4'-P energy: -65.159 tors. eta vs tors. theta energy: -150.022 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1659.803927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.803927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.400953 (E_RNA) where: Base-Base interactions energy: -1210.775 where: short stacking energy: -480.939 Base-Backbone interact. energy: 4.359 local terms energy: -454.984909 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -82.483 flat angles C4'-P-C4' energy: -97.404 flat angles P-C4'-P energy: -70.705 tors. eta vs tors. theta energy: -131.387 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: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1684.716054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.716054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.855700 (E_RNA) where: Base-Base interactions energy: -1216.451 where: short stacking energy: -471.063 Base-Backbone interact. energy: -0.728 local terms energy: -469.676414 where: bonds (distance) C4'-P energy: -84.388 bonds (distance) P-C4' energy: -92.450 flat angles C4'-P-C4' energy: -95.595 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -143.643 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1608.439217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.439217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.767008 (E_RNA) where: Base-Base interactions energy: -1192.379 where: short stacking energy: -452.420 Base-Backbone interact. energy: -0.692 local terms energy: -416.695857 where: bonds (distance) C4'-P energy: -70.750 bonds (distance) P-C4' energy: -76.478 flat angles C4'-P-C4' energy: -77.931 flat angles P-C4'-P energy: -61.107 tors. eta vs tors. theta energy: -130.429 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1976.643763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.643763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.571324 (E_RNA) where: Base-Base interactions energy: -1394.890 where: short stacking energy: -578.163 Base-Backbone interact. energy: -2.524 local terms energy: -580.156949 where: bonds (distance) C4'-P energy: -94.036 bonds (distance) P-C4' energy: -97.712 flat angles C4'-P-C4' energy: -121.101 flat angles P-C4'-P energy: -77.531 tors. eta vs tors. theta energy: -189.776 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1920.477770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.477770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.563690 (E_RNA) where: Base-Base interactions energy: -1373.585 where: short stacking energy: -565.371 Base-Backbone interact. energy: 0.416 local terms energy: -548.394981 where: bonds (distance) C4'-P energy: -88.026 bonds (distance) P-C4' energy: -101.087 flat angles C4'-P-C4' energy: -111.317 flat angles P-C4'-P energy: -73.833 tors. eta vs tors. theta energy: -174.132 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1868.448264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.448264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.488952 (E_RNA) where: Base-Base interactions energy: -1307.878 where: short stacking energy: -525.786 Base-Backbone interact. energy: -0.437 local terms energy: -561.174308 where: bonds (distance) C4'-P energy: -101.327 bonds (distance) P-C4' energy: -90.765 flat angles C4'-P-C4' energy: -118.340 flat angles P-C4'-P energy: -84.785 tors. eta vs tors. theta energy: -165.958 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1819.043368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.769013 (E_RNA) where: Base-Base interactions energy: -1297.433 where: short stacking energy: -509.803 Base-Backbone interact. energy: -0.709 local terms energy: -521.627362 where: bonds (distance) C4'-P energy: -93.481 bonds (distance) P-C4' energy: -94.263 flat angles C4'-P-C4' energy: -96.592 flat angles P-C4'-P energy: -82.171 tors. eta vs tors. theta energy: -155.122 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1786.523793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.523793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.164496 (E_RNA) where: Base-Base interactions energy: -1287.185 where: short stacking energy: -522.408 Base-Backbone interact. energy: -0.469 local terms energy: -500.510724 where: bonds (distance) C4'-P energy: -85.888 bonds (distance) P-C4' energy: -78.124 flat angles C4'-P-C4' energy: -101.678 flat angles P-C4'-P energy: -72.287 tors. eta vs tors. theta energy: -162.533 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1774.412357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.412357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.965202 (E_RNA) where: Base-Base interactions energy: -1288.551 where: short stacking energy: -519.095 Base-Backbone interact. energy: -0.358 local terms energy: -487.055677 where: bonds (distance) C4'-P energy: -79.363 bonds (distance) P-C4' energy: -79.351 flat angles C4'-P-C4' energy: -96.343 flat angles P-C4'-P energy: -74.166 tors. eta vs tors. theta energy: -157.833 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1730.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.029269 (E_RNA) where: Base-Base interactions energy: -1248.999 where: short stacking energy: -499.357 Base-Backbone interact. energy: -0.377 local terms energy: -482.653129 where: bonds (distance) C4'-P energy: -74.360 bonds (distance) P-C4' energy: -91.266 flat angles C4'-P-C4' energy: -96.095 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -156.734 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1683.490707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.490707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.554247 (E_RNA) where: Base-Base interactions energy: -1211.803 where: short stacking energy: -478.102 Base-Backbone interact. energy: -0.923 local terms energy: -472.828134 where: bonds (distance) C4'-P energy: -81.334 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -104.532 flat angles P-C4'-P energy: -59.634 tors. eta vs tors. theta energy: -150.142 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1630.714734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.714734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.378299 (E_RNA) where: Base-Base interactions energy: -1197.625 where: short stacking energy: -468.968 Base-Backbone interact. energy: 8.290 local terms energy: -444.043290 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -70.390 flat angles C4'-P-C4' energy: -101.843 flat angles P-C4'-P energy: -68.484 tors. eta vs tors. theta energy: -132.567 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1618.134797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.134797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.385895 (E_RNA) where: Base-Base interactions energy: -1177.079 where: short stacking energy: -460.276 Base-Backbone interact. energy: -1.539 local terms energy: -440.767850 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -99.568 flat angles P-C4'-P energy: -65.741 tors. eta vs tors. theta energy: -136.929 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1939.340078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.340078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.949336 (E_RNA) where: Base-Base interactions energy: -1371.184 where: short stacking energy: -573.155 Base-Backbone interact. energy: -0.746 local terms energy: -569.019360 where: bonds (distance) C4'-P energy: -90.412 bonds (distance) P-C4' energy: -89.034 flat angles C4'-P-C4' energy: -125.057 flat angles P-C4'-P energy: -80.530 tors. eta vs tors. theta energy: -183.986 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1926.759009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.759009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.604165 (E_RNA) where: Base-Base interactions energy: -1379.103 where: short stacking energy: -567.249 Base-Backbone interact. energy: -0.645 local terms energy: -547.855736 where: bonds (distance) C4'-P energy: -84.667 bonds (distance) P-C4' energy: -102.070 flat angles C4'-P-C4' energy: -119.619 flat angles P-C4'-P energy: -65.476 tors. eta vs tors. theta energy: -176.024 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1877.671581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.671581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.787351 (E_RNA) where: Base-Base interactions energy: -1340.400 where: short stacking energy: -548.948 Base-Backbone interact. energy: -0.949 local terms energy: -537.438230 where: bonds (distance) C4'-P energy: -102.741 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -109.437 flat angles P-C4'-P energy: -81.222 tors. eta vs tors. theta energy: -165.404 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1817.672707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.672707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.854490 (E_RNA) where: Base-Base interactions energy: -1283.901 where: short stacking energy: -502.806 Base-Backbone interact. energy: -0.691 local terms energy: -534.262041 where: bonds (distance) C4'-P energy: -85.424 bonds (distance) P-C4' energy: -97.643 flat angles C4'-P-C4' energy: -110.159 flat angles P-C4'-P energy: -87.573 tors. eta vs tors. theta energy: -153.462 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1810.331124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.331124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.321471 (E_RNA) where: Base-Base interactions energy: -1290.860 where: short stacking energy: -522.219 Base-Backbone interact. energy: -0.450 local terms energy: -520.011359 where: bonds (distance) C4'-P energy: -93.867 bonds (distance) P-C4' energy: -84.445 flat angles C4'-P-C4' energy: -105.887 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -161.473 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1743.964122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.964122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.423975 (E_RNA) where: Base-Base interactions energy: -1273.030 where: short stacking energy: -508.275 Base-Backbone interact. energy: -0.794 local terms energy: -471.600307 where: bonds (distance) C4'-P energy: -83.436 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -99.846 flat angles P-C4'-P energy: -67.557 tors. eta vs tors. theta energy: -148.020 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1749.254295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.254295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.048668 (E_RNA) where: Base-Base interactions energy: -1269.843 where: short stacking energy: -508.563 Base-Backbone interact. energy: -2.009 local terms energy: -479.196696 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -77.707 flat angles C4'-P-C4' energy: -100.615 flat angles P-C4'-P energy: -72.363 tors. eta vs tors. theta energy: -156.412 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1718.074203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.074203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.024460 (E_RNA) where: Base-Base interactions energy: -1233.528 where: short stacking energy: -479.048 Base-Backbone interact. energy: -0.579 local terms energy: -484.917649 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -89.855 flat angles C4'-P-C4' energy: -108.361 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -157.812 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1651.142071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.142071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.191313 (E_RNA) where: Base-Base interactions energy: -1192.353 where: short stacking energy: -462.709 Base-Backbone interact. energy: 1.975 local terms energy: -464.813944 where: bonds (distance) C4'-P energy: -83.587 bonds (distance) P-C4' energy: -75.817 flat angles C4'-P-C4' energy: -98.145 flat angles P-C4'-P energy: -70.714 tors. eta vs tors. theta energy: -136.551 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1630.815607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.815607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.443668 (E_RNA) where: Base-Base interactions energy: -1183.293 where: short stacking energy: -464.984 Base-Backbone interact. energy: -1.013 local terms energy: -448.137690 where: bonds (distance) C4'-P energy: -82.794 bonds (distance) P-C4' energy: -71.777 flat angles C4'-P-C4' energy: -101.167 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -142.911 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1967.180770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.180770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.723424 (E_RNA) where: Base-Base interactions energy: -1393.398 where: short stacking energy: -574.018 Base-Backbone interact. energy: -1.737 local terms energy: -572.588130 where: bonds (distance) C4'-P energy: -83.765 bonds (distance) P-C4' energy: -99.691 flat angles C4'-P-C4' energy: -120.744 flat angles P-C4'-P energy: -86.402 tors. eta vs tors. theta energy: -181.987 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1923.907006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.907006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.462649 (E_RNA) where: Base-Base interactions energy: -1367.740 where: short stacking energy: -562.032 Base-Backbone interact. energy: -0.781 local terms energy: -555.941309 where: bonds (distance) C4'-P energy: -90.580 bonds (distance) P-C4' energy: -101.093 flat angles C4'-P-C4' energy: -112.820 flat angles P-C4'-P energy: -79.410 tors. eta vs tors. theta energy: -172.038 Dist. restrs. and SS energy: 0.556 (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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1866.262826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.262826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.731356 (E_RNA) where: Base-Base interactions energy: -1339.838 where: short stacking energy: -542.800 Base-Backbone interact. energy: -0.492 local terms energy: -527.401278 where: bonds (distance) C4'-P energy: -89.405 bonds (distance) P-C4' energy: -86.842 flat angles C4'-P-C4' energy: -103.863 flat angles P-C4'-P energy: -79.848 tors. eta vs tors. theta energy: -167.443 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1813.490283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.490283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.240969 (E_RNA) where: Base-Base interactions energy: -1292.576 where: short stacking energy: -518.415 Base-Backbone interact. energy: -0.562 local terms energy: -522.103356 where: bonds (distance) C4'-P energy: -96.480 bonds (distance) P-C4' energy: -85.628 flat angles C4'-P-C4' energy: -106.238 flat angles P-C4'-P energy: -71.787 tors. eta vs tors. theta energy: -161.971 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1774.711984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.711984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.197124 (E_RNA) where: Base-Base interactions energy: -1279.998 where: short stacking energy: -511.040 Base-Backbone interact. energy: -0.458 local terms energy: -495.741444 where: bonds (distance) C4'-P energy: -89.235 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -103.196 flat angles P-C4'-P energy: -78.508 tors. eta vs tors. theta energy: -151.839 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1762.135260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.135260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.378219 (E_RNA) where: Base-Base interactions energy: -1256.782 where: short stacking energy: -501.231 Base-Backbone interact. energy: -2.105 local terms energy: -504.491923 where: bonds (distance) C4'-P energy: -74.537 bonds (distance) P-C4' energy: -92.843 flat angles C4'-P-C4' energy: -103.321 flat angles P-C4'-P energy: -68.456 tors. eta vs tors. theta energy: -165.334 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1707.311035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.311035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.397290 (E_RNA) where: Base-Base interactions energy: -1244.017 where: short stacking energy: -502.201 Base-Backbone interact. energy: -0.524 local terms energy: -464.856635 where: bonds (distance) C4'-P energy: -63.340 bonds (distance) P-C4' energy: -77.448 flat angles C4'-P-C4' energy: -103.959 flat angles P-C4'-P energy: -68.988 tors. eta vs tors. theta energy: -151.123 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1687.150870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.150870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.636094 (E_RNA) where: Base-Base interactions energy: -1217.845 where: short stacking energy: -478.119 Base-Backbone interact. energy: -0.272 local terms energy: -472.519116 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -82.958 flat angles C4'-P-C4' energy: -95.896 flat angles P-C4'-P energy: -66.205 tors. eta vs tors. theta energy: -149.930 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1652.150400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.150400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.059435 (E_RNA) where: Base-Base interactions energy: -1213.171 where: short stacking energy: -475.729 Base-Backbone interact. energy: -0.405 local terms energy: -441.482870 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -78.301 flat angles C4'-P-C4' energy: -98.085 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -144.543 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1650.994342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.994342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.740525 (E_RNA) where: Base-Base interactions energy: -1192.737 where: short stacking energy: -465.908 Base-Backbone interact. energy: -0.884 local terms energy: -459.119006 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -90.699 flat angles C4'-P-C4' energy: -98.543 flat angles P-C4'-P energy: -67.169 tors. eta vs tors. theta energy: -143.699 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1974.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.101084 (E_RNA) where: Base-Base interactions energy: -1407.307 where: short stacking energy: -580.056 Base-Backbone interact. energy: -0.743 local terms energy: -567.050877 where: bonds (distance) C4'-P energy: -97.155 bonds (distance) P-C4' energy: -96.108 flat angles C4'-P-C4' energy: -118.893 flat angles P-C4'-P energy: -80.056 tors. eta vs tors. theta energy: -174.839 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1948.825582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.825582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.145232 (E_RNA) where: Base-Base interactions energy: -1375.394 where: short stacking energy: -567.958 Base-Backbone interact. energy: -0.606 local terms energy: -574.145524 where: bonds (distance) C4'-P energy: -91.452 bonds (distance) P-C4' energy: -105.525 flat angles C4'-P-C4' energy: -117.370 flat angles P-C4'-P energy: -82.588 tors. eta vs tors. theta energy: -177.210 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1858.656572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.656572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.125810 (E_RNA) where: Base-Base interactions energy: -1328.740 where: short stacking energy: -542.311 Base-Backbone interact. energy: 0.068 local terms energy: -531.453385 where: bonds (distance) C4'-P energy: -95.055 bonds (distance) P-C4' energy: -91.645 flat angles C4'-P-C4' energy: -101.900 flat angles P-C4'-P energy: -77.841 tors. eta vs tors. theta energy: -165.013 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1839.958216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.958216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.368260 (E_RNA) where: Base-Base interactions energy: -1312.419 where: short stacking energy: -535.603 Base-Backbone interact. energy: -0.329 local terms energy: -528.620774 where: bonds (distance) C4'-P energy: -80.680 bonds (distance) P-C4' energy: -101.001 flat angles C4'-P-C4' energy: -110.400 flat angles P-C4'-P energy: -69.724 tors. eta vs tors. theta energy: -166.815 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1802.887830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.887830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.840960 (E_RNA) where: Base-Base interactions energy: -1307.317 where: short stacking energy: -524.667 Base-Backbone interact. energy: -0.650 local terms energy: -496.874440 where: bonds (distance) C4'-P energy: -81.018 bonds (distance) P-C4' energy: -80.801 flat angles C4'-P-C4' energy: -108.127 flat angles P-C4'-P energy: -73.402 tors. eta vs tors. theta energy: -153.526 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1768.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.956722 (E_RNA) where: Base-Base interactions energy: -1264.248 where: short stacking energy: -498.346 Base-Backbone interact. energy: -0.761 local terms energy: -504.948013 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -95.461 flat angles C4'-P-C4' energy: -108.308 flat angles P-C4'-P energy: -79.434 tors. eta vs tors. theta energy: -153.303 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1738.297105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.297105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.223778 (E_RNA) where: Base-Base interactions energy: -1256.451 where: short stacking energy: -511.128 Base-Backbone interact. energy: -0.900 local terms energy: -482.872546 where: bonds (distance) C4'-P energy: -76.138 bonds (distance) P-C4' energy: -85.424 flat angles C4'-P-C4' energy: -103.553 flat angles P-C4'-P energy: -65.509 tors. eta vs tors. theta energy: -152.248 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1692.912129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.912129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.862371 (E_RNA) where: Base-Base interactions energy: -1224.920 where: short stacking energy: -491.608 Base-Backbone interact. energy: -0.774 local terms energy: -469.168932 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -77.993 flat angles C4'-P-C4' energy: -99.110 flat angles P-C4'-P energy: -67.036 tors. eta vs tors. theta energy: -153.673 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1647.053035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.053035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.445341 (E_RNA) where: Base-Base interactions energy: -1208.498 where: short stacking energy: -462.837 Base-Backbone interact. energy: 0.260 local terms energy: -440.207460 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -74.619 flat angles C4'-P-C4' energy: -93.619 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -144.134 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1612.076708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.076708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.443980 (E_RNA) where: Base-Base interactions energy: -1183.893 where: short stacking energy: -458.402 Base-Backbone interact. energy: -0.162 local terms energy: -430.388793 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -87.750 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -152.273 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1973.345731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.345731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.499214 (E_RNA) where: Base-Base interactions energy: -1397.388 where: short stacking energy: -571.054 Base-Backbone interact. energy: -0.672 local terms energy: -576.439344 where: bonds (distance) C4'-P energy: -97.045 bonds (distance) P-C4' energy: -94.568 flat angles C4'-P-C4' energy: -116.067 flat angles P-C4'-P energy: -86.898 tors. eta vs tors. theta energy: -181.861 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1928.873536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.873536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.887957 (E_RNA) where: Base-Base interactions energy: -1379.167 where: short stacking energy: -561.724 Base-Backbone interact. energy: -1.702 local terms energy: -549.018884 where: bonds (distance) C4'-P energy: -98.406 bonds (distance) P-C4' energy: -88.450 flat angles C4'-P-C4' energy: -113.117 flat angles P-C4'-P energy: -74.804 tors. eta vs tors. theta energy: -174.243 Dist. restrs. and SS energy: 1.014 (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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1869.570571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.570571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.665074 (E_RNA) where: Base-Base interactions energy: -1349.252 where: short stacking energy: -556.795 Base-Backbone interact. energy: -0.547 local terms energy: -520.865346 where: bonds (distance) C4'-P energy: -93.981 bonds (distance) P-C4' energy: -79.799 flat angles C4'-P-C4' energy: -101.551 flat angles P-C4'-P energy: -80.767 tors. eta vs tors. theta energy: -164.767 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1822.852371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.852371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.912088 (E_RNA) where: Base-Base interactions energy: -1291.968 where: short stacking energy: -529.731 Base-Backbone interact. energy: -0.459 local terms energy: -532.485201 where: bonds (distance) C4'-P energy: -80.767 bonds (distance) P-C4' energy: -92.045 flat angles C4'-P-C4' energy: -105.565 flat angles P-C4'-P energy: -85.218 tors. eta vs tors. theta energy: -168.890 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1796.143839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.143839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.593726 (E_RNA) where: Base-Base interactions energy: -1289.773 where: short stacking energy: -505.948 Base-Backbone interact. energy: -0.596 local terms energy: -507.225206 where: bonds (distance) C4'-P energy: -80.385 bonds (distance) P-C4' energy: -82.371 flat angles C4'-P-C4' energy: -104.237 flat angles P-C4'-P energy: -80.663 tors. eta vs tors. theta energy: -159.568 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1751.119393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.119393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.311120 (E_RNA) where: Base-Base interactions energy: -1237.685 where: short stacking energy: -483.133 Base-Backbone interact. energy: 0.974 local terms energy: -515.600377 where: bonds (distance) C4'-P energy: -89.183 bonds (distance) P-C4' energy: -85.901 flat angles C4'-P-C4' energy: -105.288 flat angles P-C4'-P energy: -74.946 tors. eta vs tors. theta energy: -160.283 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1738.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.793811 (E_RNA) where: Base-Base interactions energy: -1246.002 where: short stacking energy: -502.734 Base-Backbone interact. energy: 0.647 local terms energy: -494.438989 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -89.905 flat angles C4'-P-C4' energy: -109.224 flat angles P-C4'-P energy: -70.947 tors. eta vs tors. theta energy: -153.428 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1698.795330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.795330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.102898 (E_RNA) where: Base-Base interactions energy: -1235.028 where: short stacking energy: -492.000 Base-Backbone interact. energy: -0.630 local terms energy: -465.445548 where: bonds (distance) C4'-P energy: -79.348 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -97.884 flat angles P-C4'-P energy: -76.523 tors. eta vs tors. theta energy: -153.963 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1650.411994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.411994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.422146 (E_RNA) where: Base-Base interactions energy: -1179.125 where: short stacking energy: -464.828 Base-Backbone interact. energy: -2.640 local terms energy: -470.656618 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -82.291 flat angles C4'-P-C4' energy: -97.466 flat angles P-C4'-P energy: -69.870 tors. eta vs tors. theta energy: -147.517 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1601.095263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.095263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.264049 (E_RNA) where: Base-Base interactions energy: -1189.423 where: short stacking energy: -457.458 Base-Backbone interact. energy: 3.467 local terms energy: -417.307349 where: bonds (distance) C4'-P energy: -75.932 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -138.811 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1965.274078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.274078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.651257 (E_RNA) where: Base-Base interactions energy: -1381.082 where: short stacking energy: -566.208 Base-Backbone interact. energy: -0.766 local terms energy: -584.803449 where: bonds (distance) C4'-P energy: -108.098 bonds (distance) P-C4' energy: -100.088 flat angles C4'-P-C4' energy: -117.208 flat angles P-C4'-P energy: -81.771 tors. eta vs tors. theta energy: -177.639 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1940.531678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.531678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.303440 (E_RNA) where: Base-Base interactions energy: -1374.131 where: short stacking energy: -554.445 Base-Backbone interact. energy: 0.576 local terms energy: -567.748492 where: bonds (distance) C4'-P energy: -105.636 bonds (distance) P-C4' energy: -86.160 flat angles C4'-P-C4' energy: -119.165 flat angles P-C4'-P energy: -82.129 tors. eta vs tors. theta energy: -174.659 Dist. restrs. and SS energy: 0.772 (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: 96 Temperature: 1.000000 Total energy: -1860.219255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.219255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.460997 (E_RNA) where: Base-Base interactions energy: -1325.667 where: short stacking energy: -549.444 Base-Backbone interact. energy: -0.351 local terms energy: -535.443326 where: bonds (distance) C4'-P energy: -97.537 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -108.894 flat angles P-C4'-P energy: -73.063 tors. eta vs tors. theta energy: -173.943 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1838.358370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.358370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.821692 (E_RNA) where: Base-Base interactions energy: -1323.852 where: short stacking energy: -542.877 Base-Backbone interact. energy: -0.181 local terms energy: -515.788966 where: bonds (distance) C4'-P energy: -86.709 bonds (distance) P-C4' energy: -80.018 flat angles C4'-P-C4' energy: -101.856 flat angles P-C4'-P energy: -77.781 tors. eta vs tors. theta energy: -169.426 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1795.146762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.295186 (E_RNA) where: Base-Base interactions energy: -1290.304 where: short stacking energy: -537.426 Base-Backbone interact. energy: -0.893 local terms energy: -505.098740 where: bonds (distance) C4'-P energy: -92.752 bonds (distance) P-C4' energy: -73.290 flat angles C4'-P-C4' energy: -105.131 flat angles P-C4'-P energy: -67.621 tors. eta vs tors. theta energy: -166.305 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1742.497836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.497836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.999224 (E_RNA) where: Base-Base interactions energy: -1263.489 where: short stacking energy: -501.581 Base-Backbone interact. energy: -0.479 local terms energy: -480.031132 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -75.828 flat angles C4'-P-C4' energy: -110.123 flat angles P-C4'-P energy: -69.298 tors. eta vs tors. theta energy: -159.183 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1730.654935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.654935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.595773 (E_RNA) where: Base-Base interactions energy: -1259.039 where: short stacking energy: -501.692 Base-Backbone interact. energy: 2.261 local terms energy: -475.817976 where: bonds (distance) C4'-P energy: -81.491 bonds (distance) P-C4' energy: -83.224 flat angles C4'-P-C4' energy: -99.057 flat angles P-C4'-P energy: -54.444 tors. eta vs tors. theta energy: -157.602 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1699.360394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.360394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.804624 (E_RNA) where: Base-Base interactions energy: -1222.007 where: short stacking energy: -482.417 Base-Backbone interact. energy: -0.238 local terms energy: -479.559152 where: bonds (distance) C4'-P energy: -76.859 bonds (distance) P-C4' energy: -80.704 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -67.298 tors. eta vs tors. theta energy: -153.374 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1648.212129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.212129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.778419 (E_RNA) where: Base-Base interactions energy: -1191.846 where: short stacking energy: -452.584 Base-Backbone interact. energy: -2.290 local terms energy: -455.642163 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -81.128 flat angles C4'-P-C4' energy: -95.532 flat angles P-C4'-P energy: -63.371 tors. eta vs tors. theta energy: -144.106 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1651.626813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.626813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.075394 (E_RNA) where: Base-Base interactions energy: -1194.437 where: short stacking energy: -465.041 Base-Backbone interact. energy: -0.351 local terms energy: -459.286486 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -80.026 flat angles C4'-P-C4' energy: -87.635 flat angles P-C4'-P energy: -63.849 tors. eta vs tors. theta energy: -147.851 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1987.835969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.835969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.097332 (E_RNA) where: Base-Base interactions energy: -1413.173 where: short stacking energy: -563.135 Base-Backbone interact. energy: -0.715 local terms energy: -574.210176 where: bonds (distance) C4'-P energy: -96.186 bonds (distance) P-C4' energy: -100.030 flat angles C4'-P-C4' energy: -111.352 flat angles P-C4'-P energy: -87.556 tors. eta vs tors. theta energy: -179.086 Dist. restrs. and SS energy: 0.261 (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: 97 Temperature: 0.950000 Total energy: -1939.472014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.472014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.002368 (E_RNA) where: Base-Base interactions energy: -1366.090 where: short stacking energy: -550.828 Base-Backbone interact. energy: -1.475 local terms energy: -573.437160 where: bonds (distance) C4'-P energy: -104.160 bonds (distance) P-C4' energy: -95.111 flat angles C4'-P-C4' energy: -116.053 flat angles P-C4'-P energy: -80.645 tors. eta vs tors. theta energy: -177.468 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1852.212484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.212484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.144263 (E_RNA) where: Base-Base interactions energy: -1318.964 where: short stacking energy: -535.195 Base-Backbone interact. energy: -0.951 local terms energy: -533.229537 where: bonds (distance) C4'-P energy: -86.936 bonds (distance) P-C4' energy: -98.000 flat angles C4'-P-C4' energy: -109.011 flat angles P-C4'-P energy: -76.380 tors. eta vs tors. theta energy: -162.903 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1833.199112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.199112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.078777 (E_RNA) where: Base-Base interactions energy: -1300.467 where: short stacking energy: -533.651 Base-Backbone interact. energy: -0.419 local terms energy: -534.193394 where: bonds (distance) C4'-P energy: -88.942 bonds (distance) P-C4' energy: -86.307 flat angles C4'-P-C4' energy: -117.166 flat angles P-C4'-P energy: -77.421 tors. eta vs tors. theta energy: -164.357 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1814.044624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.044624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.797109 (E_RNA) where: Base-Base interactions energy: -1300.971 where: short stacking energy: -518.300 Base-Backbone interact. energy: -0.593 local terms energy: -513.232888 where: bonds (distance) C4'-P energy: -88.196 bonds (distance) P-C4' energy: -85.032 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -157.418 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1749.915791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.915791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.050119 (E_RNA) where: Base-Base interactions energy: -1265.238 where: short stacking energy: -505.027 Base-Backbone interact. energy: 0.904 local terms energy: -486.716971 where: bonds (distance) C4'-P energy: -74.084 bonds (distance) P-C4' energy: -91.147 flat angles C4'-P-C4' energy: -106.062 flat angles P-C4'-P energy: -66.400 tors. eta vs tors. theta energy: -149.023 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1726.265544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.265544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.333936 (E_RNA) where: Base-Base interactions energy: -1229.158 where: short stacking energy: -473.846 Base-Backbone interact. energy: -0.197 local terms energy: -498.978635 where: bonds (distance) C4'-P energy: -74.224 bonds (distance) P-C4' energy: -85.177 flat angles C4'-P-C4' energy: -104.134 flat angles P-C4'-P energy: -80.275 tors. eta vs tors. theta energy: -155.169 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1682.185792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.185792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.525222 (E_RNA) where: Base-Base interactions energy: -1213.260 where: short stacking energy: -462.670 Base-Backbone interact. energy: -1.403 local terms energy: -468.861521 where: bonds (distance) C4'-P energy: -83.921 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -112.002 flat angles P-C4'-P energy: -59.899 tors. eta vs tors. theta energy: -151.459 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1651.508543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.508543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.413597 (E_RNA) where: Base-Base interactions energy: -1185.278 where: short stacking energy: -474.374 Base-Backbone interact. energy: -0.573 local terms energy: -467.562731 where: bonds (distance) C4'-P energy: -82.410 bonds (distance) P-C4' energy: -83.174 flat angles C4'-P-C4' energy: -92.582 flat angles P-C4'-P energy: -61.408 tors. eta vs tors. theta energy: -147.989 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1607.721268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.721268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.398456 (E_RNA) where: Base-Base interactions energy: -1184.705 where: short stacking energy: -457.117 Base-Backbone interact. energy: -1.214 local terms energy: -423.479268 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -77.929 flat angles C4'-P-C4' energy: -85.885 flat angles P-C4'-P energy: -65.066 tors. eta vs tors. theta energy: -138.589 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1947.931759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.931759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.560056 (E_RNA) where: Base-Base interactions energy: -1398.477 where: short stacking energy: -569.004 Base-Backbone interact. energy: -0.952 local terms energy: -549.131535 where: bonds (distance) C4'-P energy: -88.031 bonds (distance) P-C4' energy: -91.995 flat angles C4'-P-C4' energy: -104.702 flat angles P-C4'-P energy: -85.109 tors. eta vs tors. theta energy: -179.294 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1928.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.740445 (E_RNA) where: Base-Base interactions energy: -1386.079 where: short stacking energy: -570.787 Base-Backbone interact. energy: 2.041 local terms energy: -545.702139 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -98.790 flat angles C4'-P-C4' energy: -114.901 flat angles P-C4'-P energy: -80.355 tors. eta vs tors. theta energy: -172.109 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1841.540321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.540321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.307372 (E_RNA) where: Base-Base interactions energy: -1323.051 where: short stacking energy: -528.990 Base-Backbone interact. energy: -0.563 local terms energy: -519.693401 where: bonds (distance) C4'-P energy: -77.750 bonds (distance) P-C4' energy: -100.408 flat angles C4'-P-C4' energy: -101.669 flat angles P-C4'-P energy: -77.771 tors. eta vs tors. theta energy: -162.095 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1832.305550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.305550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.569407 (E_RNA) where: Base-Base interactions energy: -1306.043 where: short stacking energy: -517.270 Base-Backbone interact. energy: -1.750 local terms energy: -525.776144 where: bonds (distance) C4'-P energy: -93.639 bonds (distance) P-C4' energy: -85.225 flat angles C4'-P-C4' energy: -104.059 flat angles P-C4'-P energy: -82.549 tors. eta vs tors. theta energy: -160.303 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1780.528288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.528288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.728665 (E_RNA) where: Base-Base interactions energy: -1276.678 where: short stacking energy: -510.120 Base-Backbone interact. energy: -0.259 local terms energy: -504.791568 where: bonds (distance) C4'-P energy: -76.374 bonds (distance) P-C4' energy: -82.802 flat angles C4'-P-C4' energy: -109.846 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -158.027 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1757.608188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.608188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.153295 (E_RNA) where: Base-Base interactions energy: -1284.658 where: short stacking energy: -522.172 Base-Backbone interact. energy: 1.191 local terms energy: -476.686983 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -75.905 flat angles C4'-P-C4' energy: -99.547 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -170.856 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1723.200578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.200578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.884946 (E_RNA) where: Base-Base interactions energy: -1246.347 where: short stacking energy: -489.466 Base-Backbone interact. energy: -0.611 local terms energy: -477.927694 where: bonds (distance) C4'-P energy: -86.619 bonds (distance) P-C4' energy: -80.710 flat angles C4'-P-C4' energy: -99.520 flat angles P-C4'-P energy: -60.324 tors. eta vs tors. theta energy: -150.755 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1674.677814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.677814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.946562 (E_RNA) where: Base-Base interactions energy: -1210.443 where: short stacking energy: -473.396 Base-Backbone interact. energy: -0.218 local terms energy: -466.286507 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -100.348 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -148.840 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1669.006418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.006418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.237570 (E_RNA) where: Base-Base interactions energy: -1204.704 where: short stacking energy: -461.228 Base-Backbone interact. energy: -0.086 local terms energy: -466.447224 where: bonds (distance) C4'-P energy: -73.060 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -96.195 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -148.732 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1630.199266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.199266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.508985 (E_RNA) where: Base-Base interactions energy: -1212.413 where: short stacking energy: -458.607 Base-Backbone interact. energy: 0.832 local terms energy: -419.928373 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -76.629 flat angles C4'-P-C4' energy: -92.198 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -145.053 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1955.013142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.013142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.033274 (E_RNA) where: Base-Base interactions energy: -1378.528 where: short stacking energy: -572.273 Base-Backbone interact. energy: -1.484 local terms energy: -576.021216 where: bonds (distance) C4'-P energy: -110.031 bonds (distance) P-C4' energy: -99.136 flat angles C4'-P-C4' energy: -112.948 flat angles P-C4'-P energy: -83.241 tors. eta vs tors. theta energy: -170.665 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1942.853519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.853519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.693411 (E_RNA) where: Base-Base interactions energy: -1396.563 where: short stacking energy: -563.119 Base-Backbone interact. energy: -1.953 local terms energy: -545.177219 where: bonds (distance) C4'-P energy: -89.717 bonds (distance) P-C4' energy: -93.520 flat angles C4'-P-C4' energy: -116.503 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -172.976 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1848.214412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.214412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.416651 (E_RNA) where: Base-Base interactions energy: -1309.065 where: short stacking energy: -524.444 Base-Backbone interact. energy: -0.118 local terms energy: -540.234230 where: bonds (distance) C4'-P energy: -102.774 bonds (distance) P-C4' energy: -86.226 flat angles C4'-P-C4' energy: -110.622 flat angles P-C4'-P energy: -79.373 tors. eta vs tors. theta energy: -161.240 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1816.621154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.621154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.769402 (E_RNA) where: Base-Base interactions energy: -1281.179 where: short stacking energy: -523.976 Base-Backbone interact. energy: -0.011 local terms energy: -536.579602 where: bonds (distance) C4'-P energy: -95.328 bonds (distance) P-C4' energy: -90.698 flat angles C4'-P-C4' energy: -105.379 flat angles P-C4'-P energy: -79.247 tors. eta vs tors. theta energy: -165.928 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1760.981551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.981551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.982873 (E_RNA) where: Base-Base interactions energy: -1255.834 where: short stacking energy: -495.396 Base-Backbone interact. energy: -1.057 local terms energy: -506.092091 where: bonds (distance) C4'-P energy: -76.766 bonds (distance) P-C4' energy: -104.357 flat angles C4'-P-C4' energy: -106.987 flat angles P-C4'-P energy: -66.680 tors. eta vs tors. theta energy: -151.301 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1752.119850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.119850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.206506 (E_RNA) where: Base-Base interactions energy: -1263.126 where: short stacking energy: -497.489 Base-Backbone interact. energy: 1.331 local terms energy: -491.411547 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -88.731 flat angles C4'-P-C4' energy: -95.241 flat angles P-C4'-P energy: -67.051 tors. eta vs tors. theta energy: -154.551 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1759.916269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.916269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.787065 (E_RNA) where: Base-Base interactions energy: -1256.612 where: short stacking energy: -508.329 Base-Backbone interact. energy: 6.560 local terms energy: -511.734998 where: bonds (distance) C4'-P energy: -89.256 bonds (distance) P-C4' energy: -76.805 flat angles C4'-P-C4' energy: -103.192 flat angles P-C4'-P energy: -72.845 tors. eta vs tors. theta energy: -169.637 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1696.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.090670 (E_RNA) where: Base-Base interactions energy: -1229.842 where: short stacking energy: -478.920 Base-Backbone interact. energy: -1.656 local terms energy: -466.592128 where: bonds (distance) C4'-P energy: -84.700 bonds (distance) P-C4' energy: -76.124 flat angles C4'-P-C4' energy: -92.435 flat angles P-C4'-P energy: -63.524 tors. eta vs tors. theta energy: -149.808 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1677.627835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.627835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.619490 (E_RNA) where: Base-Base interactions energy: -1205.339 where: short stacking energy: -458.534 Base-Backbone interact. energy: -0.413 local terms energy: -472.867529 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -90.917 flat angles C4'-P-C4' energy: -92.397 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -153.956 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1626.072962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.072962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.614746 (E_RNA) where: Base-Base interactions energy: -1180.940 where: short stacking energy: -456.181 Base-Backbone interact. energy: 0.007 local terms energy: -448.681664 where: bonds (distance) C4'-P energy: -73.732 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -103.389 flat angles P-C4'-P energy: -69.012 tors. eta vs tors. theta energy: -138.240 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1964.907065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.907065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.392685 (E_RNA) where: Base-Base interactions energy: -1397.695 where: short stacking energy: -553.266 Base-Backbone interact. energy: 0.157 local terms energy: -567.854239 where: bonds (distance) C4'-P energy: -89.619 bonds (distance) P-C4' energy: -105.520 flat angles C4'-P-C4' energy: -113.285 flat angles P-C4'-P energy: -82.945 tors. eta vs tors. theta energy: -176.485 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1925.886016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.886016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.780272 (E_RNA) where: Base-Base interactions energy: -1381.614 where: short stacking energy: -551.452 Base-Backbone interact. energy: -0.226 local terms energy: -544.940553 where: bonds (distance) C4'-P energy: -92.498 bonds (distance) P-C4' energy: -101.040 flat angles C4'-P-C4' energy: -110.421 flat angles P-C4'-P energy: -71.489 tors. eta vs tors. theta energy: -169.494 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1862.760495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.760495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.877701 (E_RNA) where: Base-Base interactions energy: -1328.636 where: short stacking energy: -535.173 Base-Backbone interact. energy: 1.285 local terms energy: -536.527483 where: bonds (distance) C4'-P energy: -90.441 bonds (distance) P-C4' energy: -94.270 flat angles C4'-P-C4' energy: -112.155 flat angles P-C4'-P energy: -76.542 tors. eta vs tors. theta energy: -163.121 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1834.558798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.558798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.032102 (E_RNA) where: Base-Base interactions energy: -1306.736 where: short stacking energy: -523.130 Base-Backbone interact. energy: 1.031 local terms energy: -530.327097 where: bonds (distance) C4'-P energy: -98.681 bonds (distance) P-C4' energy: -86.451 flat angles C4'-P-C4' energy: -104.315 flat angles P-C4'-P energy: -71.919 tors. eta vs tors. theta energy: -168.961 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1782.322250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.322250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.535526 (E_RNA) where: Base-Base interactions energy: -1296.104 where: short stacking energy: -510.622 Base-Backbone interact. energy: 0.114 local terms energy: -487.545914 where: bonds (distance) C4'-P energy: -80.340 bonds (distance) P-C4' energy: -77.809 flat angles C4'-P-C4' energy: -106.793 flat angles P-C4'-P energy: -65.379 tors. eta vs tors. theta energy: -157.226 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1744.253723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.253723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.475968 (E_RNA) where: Base-Base interactions energy: -1253.442 where: short stacking energy: -490.393 Base-Backbone interact. energy: -0.360 local terms energy: -491.674411 where: bonds (distance) C4'-P energy: -91.235 bonds (distance) P-C4' energy: -74.482 flat angles C4'-P-C4' energy: -100.701 flat angles P-C4'-P energy: -75.885 tors. eta vs tors. theta energy: -149.372 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1763.570650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.570650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.565266 (E_RNA) where: Base-Base interactions energy: -1265.538 where: short stacking energy: -506.162 Base-Backbone interact. energy: -0.571 local terms energy: -499.456536 where: bonds (distance) C4'-P energy: -88.295 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -108.293 flat angles P-C4'-P energy: -72.332 tors. eta vs tors. theta energy: -157.651 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1681.548304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.548304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.385535 (E_RNA) where: Base-Base interactions energy: -1234.732 where: short stacking energy: -477.501 Base-Backbone interact. energy: -1.682 local terms energy: -446.972031 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -77.661 flat angles C4'-P-C4' energy: -99.034 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -144.325 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1710.970242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.970242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.288380 (E_RNA) where: Base-Base interactions energy: -1235.030 where: short stacking energy: -481.805 Base-Backbone interact. energy: 0.308 local terms energy: -478.566190 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -86.873 flat angles C4'-P-C4' energy: -95.010 flat angles P-C4'-P energy: -73.585 tors. eta vs tors. theta energy: -158.074 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1634.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.306622 (E_RNA) where: Base-Base interactions energy: -1205.349 where: short stacking energy: -475.980 Base-Backbone interact. energy: -0.905 local terms energy: -430.052261 where: bonds (distance) C4'-P energy: -80.560 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -82.740 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -144.125 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1950.774588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.774588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.598384 (E_RNA) where: Base-Base interactions energy: -1379.550 where: short stacking energy: -555.019 Base-Backbone interact. energy: -0.495 local terms energy: -571.553379 where: bonds (distance) C4'-P energy: -107.104 bonds (distance) P-C4' energy: -102.186 flat angles C4'-P-C4' energy: -111.234 flat angles P-C4'-P energy: -77.359 tors. eta vs tors. theta energy: -173.670 Dist. restrs. and SS energy: 0.824 (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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1945.070928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.070928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.970123 (E_RNA) where: Base-Base interactions energy: -1370.845 where: short stacking energy: -546.562 Base-Backbone interact. energy: -0.786 local terms energy: -574.339386 where: bonds (distance) C4'-P energy: -96.949 bonds (distance) P-C4' energy: -97.947 flat angles C4'-P-C4' energy: -114.629 flat angles P-C4'-P energy: -87.771 tors. eta vs tors. theta energy: -177.043 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1863.166236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.166236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.657180 (E_RNA) where: Base-Base interactions energy: -1319.018 where: short stacking energy: -524.044 Base-Backbone interact. energy: -0.564 local terms energy: -544.075592 where: bonds (distance) C4'-P energy: -89.110 bonds (distance) P-C4' energy: -101.002 flat angles C4'-P-C4' energy: -117.222 flat angles P-C4'-P energy: -76.929 tors. eta vs tors. theta energy: -159.812 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1829.775023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.775023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.946050 (E_RNA) where: Base-Base interactions energy: -1308.796 where: short stacking energy: -533.386 Base-Backbone interact. energy: 0.526 local terms energy: -522.676141 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -96.044 flat angles C4'-P-C4' energy: -115.661 flat angles P-C4'-P energy: -76.190 tors. eta vs tors. theta energy: -159.441 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1774.129743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.129743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.440839 (E_RNA) where: Base-Base interactions energy: -1272.478 where: short stacking energy: -494.967 Base-Backbone interact. energy: -1.064 local terms energy: -501.899189 where: bonds (distance) C4'-P energy: -77.730 bonds (distance) P-C4' energy: -92.502 flat angles C4'-P-C4' energy: -112.932 flat angles P-C4'-P energy: -63.223 tors. eta vs tors. theta energy: -155.513 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1763.529774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.529774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.159590 (E_RNA) where: Base-Base interactions energy: -1266.572 where: short stacking energy: -510.742 Base-Backbone interact. energy: -0.909 local terms energy: -497.678717 where: bonds (distance) C4'-P energy: -81.272 bonds (distance) P-C4' energy: -84.840 flat angles C4'-P-C4' energy: -104.303 flat angles P-C4'-P energy: -72.985 tors. eta vs tors. theta energy: -154.278 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1748.291084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.291084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.136228 (E_RNA) where: Base-Base interactions energy: -1270.669 where: short stacking energy: -482.428 Base-Backbone interact. energy: -1.454 local terms energy: -478.013333 where: bonds (distance) C4'-P energy: -84.633 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -108.383 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -153.298 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1700.985297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.985297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.064093 (E_RNA) where: Base-Base interactions energy: -1269.002 where: short stacking energy: -498.457 Base-Backbone interact. energy: 0.268 local terms energy: -434.330548 where: bonds (distance) C4'-P energy: -60.359 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -93.145 flat angles P-C4'-P energy: -67.062 tors. eta vs tors. theta energy: -147.993 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1682.796171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.796171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.560738 (E_RNA) where: Base-Base interactions energy: -1209.656 where: short stacking energy: -471.536 Base-Backbone interact. energy: -0.044 local terms energy: -474.859921 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -90.975 flat angles C4'-P-C4' energy: -101.334 flat angles P-C4'-P energy: -65.950 tors. eta vs tors. theta energy: -155.571 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1619.256086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.256086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.017916 (E_RNA) where: Base-Base interactions energy: -1193.252 where: short stacking energy: -460.412 Base-Backbone interact. energy: 1.749 local terms energy: -429.515109 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -95.841 flat angles P-C4'-P energy: -59.950 tors. eta vs tors. theta energy: -144.422 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1976.604923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.604923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.497435 (E_RNA) where: Base-Base interactions energy: -1395.722 where: short stacking energy: -573.916 Base-Backbone interact. energy: -0.155 local terms energy: -581.620076 where: bonds (distance) C4'-P energy: -101.324 bonds (distance) P-C4' energy: -99.380 flat angles C4'-P-C4' energy: -116.473 flat angles P-C4'-P energy: -88.159 tors. eta vs tors. theta energy: -176.284 Dist. restrs. and SS energy: 0.893 (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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1917.037448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.037448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.047626 (E_RNA) where: Base-Base interactions energy: -1371.769 where: short stacking energy: -556.387 Base-Backbone interact. energy: 0.622 local terms energy: -546.899800 where: bonds (distance) C4'-P energy: -82.341 bonds (distance) P-C4' energy: -93.514 flat angles C4'-P-C4' energy: -117.338 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -169.400 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1887.732261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.732261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.920279 (E_RNA) where: Base-Base interactions energy: -1334.870 where: short stacking energy: -550.979 Base-Backbone interact. energy: 0.147 local terms energy: -554.197450 where: bonds (distance) C4'-P energy: -81.680 bonds (distance) P-C4' energy: -99.485 flat angles C4'-P-C4' energy: -121.715 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -174.812 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1824.759910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.759910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.926555 (E_RNA) where: Base-Base interactions energy: -1297.079 where: short stacking energy: -525.506 Base-Backbone interact. energy: 1.034 local terms energy: -529.881251 where: bonds (distance) C4'-P energy: -92.186 bonds (distance) P-C4' energy: -87.236 flat angles C4'-P-C4' energy: -115.619 flat angles P-C4'-P energy: -72.350 tors. eta vs tors. theta energy: -162.490 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1775.246061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.246061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.953699 (E_RNA) where: Base-Base interactions energy: -1271.454 where: short stacking energy: -502.007 Base-Backbone interact. energy: -0.323 local terms energy: -505.176613 where: bonds (distance) C4'-P energy: -81.846 bonds (distance) P-C4' energy: -89.946 flat angles C4'-P-C4' energy: -102.108 flat angles P-C4'-P energy: -73.230 tors. eta vs tors. theta energy: -158.047 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1742.570953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.570953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.594371 (E_RNA) where: Base-Base interactions energy: -1258.780 where: short stacking energy: -493.147 Base-Backbone interact. energy: -0.436 local terms energy: -485.378558 where: bonds (distance) C4'-P energy: -79.813 bonds (distance) P-C4' energy: -75.114 flat angles C4'-P-C4' energy: -99.865 flat angles P-C4'-P energy: -75.951 tors. eta vs tors. theta energy: -154.636 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1737.449570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.449570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.604995 (E_RNA) where: Base-Base interactions energy: -1247.652 where: short stacking energy: -490.298 Base-Backbone interact. energy: -0.315 local terms energy: -491.638165 where: bonds (distance) C4'-P energy: -68.728 bonds (distance) P-C4' energy: -88.122 flat angles C4'-P-C4' energy: -102.507 flat angles P-C4'-P energy: -78.479 tors. eta vs tors. theta energy: -153.803 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1703.488480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.488480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.533921 (E_RNA) where: Base-Base interactions energy: -1231.475 where: short stacking energy: -494.638 Base-Backbone interact. energy: -0.722 local terms energy: -473.336749 where: bonds (distance) C4'-P energy: -83.150 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -107.006 flat angles P-C4'-P energy: -71.618 tors. eta vs tors. theta energy: -154.583 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1651.792528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.792528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.670549 (E_RNA) where: Base-Base interactions energy: -1199.200 where: short stacking energy: -475.341 Base-Backbone interact. energy: -2.561 local terms energy: -451.909255 where: bonds (distance) C4'-P energy: -77.009 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -96.150 flat angles P-C4'-P energy: -61.764 tors. eta vs tors. theta energy: -148.877 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1633.197613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.197613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.666471 (E_RNA) where: Base-Base interactions energy: -1186.803 where: short stacking energy: -455.522 Base-Backbone interact. energy: -0.642 local terms energy: -448.221434 where: bonds (distance) C4'-P energy: -73.432 bonds (distance) P-C4' energy: -73.949 flat angles C4'-P-C4' energy: -92.835 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -150.180 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1972.281506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.281506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.444174 (E_RNA) where: Base-Base interactions energy: -1407.639 where: short stacking energy: -575.475 Base-Backbone interact. energy: -1.933 local terms energy: -563.872323 where: bonds (distance) C4'-P energy: -97.164 bonds (distance) P-C4' energy: -83.237 flat angles C4'-P-C4' energy: -120.451 flat angles P-C4'-P energy: -86.028 tors. eta vs tors. theta energy: -176.992 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1915.678448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.678448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.731577 (E_RNA) where: Base-Base interactions energy: -1365.813 where: short stacking energy: -565.712 Base-Backbone interact. energy: -0.336 local terms energy: -550.582956 where: bonds (distance) C4'-P energy: -77.453 bonds (distance) P-C4' energy: -99.480 flat angles C4'-P-C4' energy: -111.168 flat angles P-C4'-P energy: -80.145 tors. eta vs tors. theta energy: -182.336 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1909.542521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.542521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.537245 (E_RNA) where: Base-Base interactions energy: -1363.074 where: short stacking energy: -560.528 Base-Backbone interact. energy: 0.485 local terms energy: -547.948920 where: bonds (distance) C4'-P energy: -92.763 bonds (distance) P-C4' energy: -93.296 flat angles C4'-P-C4' energy: -112.100 flat angles P-C4'-P energy: -81.712 tors. eta vs tors. theta energy: -168.078 Dist. restrs. and SS energy: 0.995 (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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1800.877827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.877827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.291449 (E_RNA) where: Base-Base interactions energy: -1299.805 where: short stacking energy: -515.458 Base-Backbone interact. energy: 1.190 local terms energy: -502.676648 where: bonds (distance) C4'-P energy: -83.046 bonds (distance) P-C4' energy: -90.522 flat angles C4'-P-C4' energy: -102.427 flat angles P-C4'-P energy: -77.904 tors. eta vs tors. theta energy: -148.777 Dist. restrs. and SS energy: 0.414 (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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1805.064384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.064384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.404639 (E_RNA) where: Base-Base interactions energy: -1284.311 where: short stacking energy: -509.327 Base-Backbone interact. energy: -0.567 local terms energy: -521.526993 where: bonds (distance) C4'-P energy: -82.301 bonds (distance) P-C4' energy: -90.904 flat angles C4'-P-C4' energy: -112.645 flat angles P-C4'-P energy: -72.768 tors. eta vs tors. theta energy: -162.909 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1742.082105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.082105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.245603 (E_RNA) where: Base-Base interactions energy: -1266.170 where: short stacking energy: -485.968 Base-Backbone interact. energy: 0.518 local terms energy: -478.592923 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -91.366 flat angles C4'-P-C4' energy: -95.509 flat angles P-C4'-P energy: -73.094 tors. eta vs tors. theta energy: -147.208 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1742.724018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.724018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.544934 (E_RNA) where: Base-Base interactions energy: -1261.126 where: short stacking energy: -500.958 Base-Backbone interact. energy: -0.498 local terms energy: -482.920307 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -93.464 flat angles C4'-P-C4' energy: -107.424 flat angles P-C4'-P energy: -67.774 tors. eta vs tors. theta energy: -146.954 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1686.722772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.722772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.017047 (E_RNA) where: Base-Base interactions energy: -1220.577 where: short stacking energy: -470.104 Base-Backbone interact. energy: 1.090 local terms energy: -469.529511 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -77.525 flat angles C4'-P-C4' energy: -99.651 flat angles P-C4'-P energy: -72.370 tors. eta vs tors. theta energy: -150.846 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1657.019735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.019735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.658013 (E_RNA) where: Base-Base interactions energy: -1201.433 where: short stacking energy: -466.515 Base-Backbone interact. energy: -0.617 local terms energy: -456.608061 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -78.727 flat angles C4'-P-C4' energy: -87.731 flat angles P-C4'-P energy: -67.819 tors. eta vs tors. theta energy: -151.649 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1644.331844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.331844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.908168 (E_RNA) where: Base-Base interactions energy: -1216.875 where: short stacking energy: -476.789 Base-Backbone interact. energy: -1.007 local terms energy: -428.025973 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -98.643 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -148.736 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1979.698189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.698189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.299190 (E_RNA) where: Base-Base interactions energy: -1410.430 where: short stacking energy: -572.227 Base-Backbone interact. energy: -0.216 local terms energy: -569.653464 where: bonds (distance) C4'-P energy: -101.033 bonds (distance) P-C4' energy: -96.703 flat angles C4'-P-C4' energy: -109.517 flat angles P-C4'-P energy: -85.594 tors. eta vs tors. theta energy: -176.807 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1915.024015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.024015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.361500 (E_RNA) where: Base-Base interactions energy: -1373.851 where: short stacking energy: -573.579 Base-Backbone interact. energy: -0.737 local terms energy: -541.773503 where: bonds (distance) C4'-P energy: -86.966 bonds (distance) P-C4' energy: -87.515 flat angles C4'-P-C4' energy: -112.855 flat angles P-C4'-P energy: -84.231 tors. eta vs tors. theta energy: -170.207 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1910.665292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.665292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.620224 (E_RNA) where: Base-Base interactions energy: -1375.035 where: short stacking energy: -556.788 Base-Backbone interact. energy: -0.342 local terms energy: -536.243563 where: bonds (distance) C4'-P energy: -89.166 bonds (distance) P-C4' energy: -90.447 flat angles C4'-P-C4' energy: -109.849 flat angles P-C4'-P energy: -76.090 tors. eta vs tors. theta energy: -170.690 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1801.022575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.022575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.619716 (E_RNA) where: Base-Base interactions energy: -1289.103 where: short stacking energy: -502.958 Base-Backbone interact. energy: 0.728 local terms energy: -513.244265 where: bonds (distance) C4'-P energy: -78.505 bonds (distance) P-C4' energy: -93.749 flat angles C4'-P-C4' energy: -105.367 flat angles P-C4'-P energy: -74.203 tors. eta vs tors. theta energy: -161.419 Dist. restrs. and SS energy: 0.597 (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: 104 Temperature: 1.100000 Total energy: -1785.778955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.778955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.395107 (E_RNA) where: Base-Base interactions energy: -1288.226 where: short stacking energy: -496.010 Base-Backbone interact. energy: -0.434 local terms energy: -498.734995 where: bonds (distance) C4'-P energy: -91.912 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -104.104 flat angles P-C4'-P energy: -77.792 tors. eta vs tors. theta energy: -150.816 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1757.483710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.483710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.068478 (E_RNA) where: Base-Base interactions energy: -1275.978 where: short stacking energy: -508.828 Base-Backbone interact. energy: 0.155 local terms energy: -483.245999 where: bonds (distance) C4'-P energy: -85.550 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -94.087 flat angles P-C4'-P energy: -61.655 tors. eta vs tors. theta energy: -161.512 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1726.338980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.338980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.763622 (E_RNA) where: Base-Base interactions energy: -1265.650 where: short stacking energy: -499.900 Base-Backbone interact. energy: -0.636 local terms energy: -461.477119 where: bonds (distance) C4'-P energy: -82.081 bonds (distance) P-C4' energy: -71.441 flat angles C4'-P-C4' energy: -97.078 flat angles P-C4'-P energy: -62.002 tors. eta vs tors. theta energy: -148.875 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1702.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.208605 (E_RNA) where: Base-Base interactions energy: -1230.868 where: short stacking energy: -485.872 Base-Backbone interact. energy: 1.260 local terms energy: -474.600821 where: bonds (distance) C4'-P energy: -84.901 bonds (distance) P-C4' energy: -78.454 flat angles C4'-P-C4' energy: -94.746 flat angles P-C4'-P energy: -72.449 tors. eta vs tors. theta energy: -144.052 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1656.325388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.325388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.054127 (E_RNA) where: Base-Base interactions energy: -1199.875 where: short stacking energy: -472.747 Base-Backbone interact. energy: -1.319 local terms energy: -456.860053 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -82.717 flat angles C4'-P-C4' energy: -103.903 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -156.196 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1632.833959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.833959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.102666 (E_RNA) where: Base-Base interactions energy: -1174.876 where: short stacking energy: -456.168 Base-Backbone interact. energy: 0.708 local terms energy: -459.934203 where: bonds (distance) C4'-P energy: -79.877 bonds (distance) P-C4' energy: -88.192 flat angles C4'-P-C4' energy: -87.550 flat angles P-C4'-P energy: -56.904 tors. eta vs tors. theta energy: -147.411 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1951.462824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.462824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.433604 (E_RNA) where: Base-Base interactions energy: -1404.388 where: short stacking energy: -555.545 Base-Backbone interact. energy: -0.969 local terms energy: -547.076077 where: bonds (distance) C4'-P energy: -93.119 bonds (distance) P-C4' energy: -89.369 flat angles C4'-P-C4' energy: -118.786 flat angles P-C4'-P energy: -79.763 tors. eta vs tors. theta energy: -166.038 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1909.147699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.147699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.439356 (E_RNA) where: Base-Base interactions energy: -1354.321 where: short stacking energy: -549.958 Base-Backbone interact. energy: -0.786 local terms energy: -555.332348 where: bonds (distance) C4'-P energy: -105.336 bonds (distance) P-C4' energy: -85.836 flat angles C4'-P-C4' energy: -111.095 flat angles P-C4'-P energy: -81.268 tors. eta vs tors. theta energy: -171.798 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1885.772579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.772579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.960249 (E_RNA) where: Base-Base interactions energy: -1347.333 where: short stacking energy: -556.878 Base-Backbone interact. energy: -1.088 local terms energy: -538.538590 where: bonds (distance) C4'-P energy: -82.805 bonds (distance) P-C4' energy: -83.461 flat angles C4'-P-C4' energy: -115.362 flat angles P-C4'-P energy: -85.784 tors. eta vs tors. theta energy: -171.126 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1834.656767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.656767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.698173 (E_RNA) where: Base-Base interactions energy: -1299.435 where: short stacking energy: -535.246 Base-Backbone interact. energy: -0.698 local terms energy: -535.564727 where: bonds (distance) C4'-P energy: -95.997 bonds (distance) P-C4' energy: -86.901 flat angles C4'-P-C4' energy: -110.704 flat angles P-C4'-P energy: -78.953 tors. eta vs tors. theta energy: -163.009 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1778.574294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.574294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.012168 (E_RNA) where: Base-Base interactions energy: -1274.128 where: short stacking energy: -500.996 Base-Backbone interact. energy: 2.158 local terms energy: -508.042586 where: bonds (distance) C4'-P energy: -88.270 bonds (distance) P-C4' energy: -89.303 flat angles C4'-P-C4' energy: -106.604 flat angles P-C4'-P energy: -63.931 tors. eta vs tors. theta energy: -159.934 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1728.143652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.143652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.657340 (E_RNA) where: Base-Base interactions energy: -1255.032 where: short stacking energy: -501.993 Base-Backbone interact. energy: 4.338 local terms energy: -478.963717 where: bonds (distance) C4'-P energy: -74.829 bonds (distance) P-C4' energy: -85.736 flat angles C4'-P-C4' energy: -94.156 flat angles P-C4'-P energy: -71.231 tors. eta vs tors. theta energy: -153.012 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1713.584341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.584341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.431165 (E_RNA) where: Base-Base interactions energy: -1227.227 where: short stacking energy: -478.664 Base-Backbone interact. energy: -1.583 local terms energy: -486.620917 where: bonds (distance) C4'-P energy: -89.007 bonds (distance) P-C4' energy: -84.840 flat angles C4'-P-C4' energy: -91.193 flat angles P-C4'-P energy: -70.190 tors. eta vs tors. theta energy: -151.391 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1726.267236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.267236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.738623 (E_RNA) where: Base-Base interactions energy: -1227.413 where: short stacking energy: -467.977 Base-Backbone interact. energy: -1.250 local terms energy: -499.074788 where: bonds (distance) C4'-P energy: -81.847 bonds (distance) P-C4' energy: -85.658 flat angles C4'-P-C4' energy: -101.478 flat angles P-C4'-P energy: -75.242 tors. eta vs tors. theta energy: -154.850 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1657.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.095775 (E_RNA) where: Base-Base interactions energy: -1190.631 where: short stacking energy: -461.742 Base-Backbone interact. energy: -0.744 local terms energy: -467.720723 where: bonds (distance) C4'-P energy: -82.651 bonds (distance) P-C4' energy: -88.564 flat angles C4'-P-C4' energy: -89.641 flat angles P-C4'-P energy: -62.234 tors. eta vs tors. theta energy: -144.632 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1634.630243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.630243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.967778 (E_RNA) where: Base-Base interactions energy: -1180.589 where: short stacking energy: -459.334 Base-Backbone interact. energy: -0.553 local terms energy: -455.825765 where: bonds (distance) C4'-P energy: -71.458 bonds (distance) P-C4' energy: -85.031 flat angles C4'-P-C4' energy: -96.940 flat angles P-C4'-P energy: -59.556 tors. eta vs tors. theta energy: -142.841 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1945.630731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.630731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.822353 (E_RNA) where: Base-Base interactions energy: -1392.079 where: short stacking energy: -575.886 Base-Backbone interact. energy: -1.518 local terms energy: -553.225066 where: bonds (distance) C4'-P energy: -99.835 bonds (distance) P-C4' energy: -86.409 flat angles C4'-P-C4' energy: -114.835 flat angles P-C4'-P energy: -77.869 tors. eta vs tors. theta energy: -174.277 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1916.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.145496 (E_RNA) where: Base-Base interactions energy: -1355.978 where: short stacking energy: -552.149 Base-Backbone interact. energy: -0.197 local terms energy: -560.969885 where: bonds (distance) C4'-P energy: -87.039 bonds (distance) P-C4' energy: -98.337 flat angles C4'-P-C4' energy: -116.025 flat angles P-C4'-P energy: -85.553 tors. eta vs tors. theta energy: -174.017 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1850.730078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.730078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.945560 (E_RNA) where: Base-Base interactions energy: -1305.194 where: short stacking energy: -513.749 Base-Backbone interact. energy: 1.085 local terms energy: -547.836189 where: bonds (distance) C4'-P energy: -99.071 bonds (distance) P-C4' energy: -98.218 flat angles C4'-P-C4' energy: -109.188 flat angles P-C4'-P energy: -76.701 tors. eta vs tors. theta energy: -164.658 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1842.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.128207 (E_RNA) where: Base-Base interactions energy: -1303.182 where: short stacking energy: -516.213 Base-Backbone interact. energy: -0.802 local terms energy: -540.143906 where: bonds (distance) C4'-P energy: -104.820 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -112.691 flat angles P-C4'-P energy: -75.866 tors. eta vs tors. theta energy: -170.522 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1798.580333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.580333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.110727 (E_RNA) where: Base-Base interactions energy: -1288.721 where: short stacking energy: -508.821 Base-Backbone interact. energy: 1.779 local terms energy: -513.168317 where: bonds (distance) C4'-P energy: -82.392 bonds (distance) P-C4' energy: -91.252 flat angles C4'-P-C4' energy: -103.202 flat angles P-C4'-P energy: -73.344 tors. eta vs tors. theta energy: -162.979 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1760.615876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.615876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.978063 (E_RNA) where: Base-Base interactions energy: -1254.768 where: short stacking energy: -495.104 Base-Backbone interact. energy: -1.064 local terms energy: -507.145668 where: bonds (distance) C4'-P energy: -82.135 bonds (distance) P-C4' energy: -91.615 flat angles C4'-P-C4' energy: -106.145 flat angles P-C4'-P energy: -74.323 tors. eta vs tors. theta energy: -152.928 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1769.898847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.898847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.422043 (E_RNA) where: Base-Base interactions energy: -1257.990 where: short stacking energy: -506.127 Base-Backbone interact. energy: -1.139 local terms energy: -512.293374 where: bonds (distance) C4'-P energy: -84.743 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -111.327 flat angles P-C4'-P energy: -77.896 tors. eta vs tors. theta energy: -164.402 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1676.484785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.484785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.994269 (E_RNA) where: Base-Base interactions energy: -1217.998 where: short stacking energy: -474.220 Base-Backbone interact. energy: -0.725 local terms energy: -459.271705 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -109.408 flat angles P-C4'-P energy: -65.420 tors. eta vs tors. theta energy: -144.218 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1648.985025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.337886 (E_RNA) where: Base-Base interactions energy: -1196.699 where: short stacking energy: -470.327 Base-Backbone interact. energy: 0.662 local terms energy: -455.300362 where: bonds (distance) C4'-P energy: -77.517 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -64.066 tors. eta vs tors. theta energy: -143.288 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1634.766079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.766079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.004748 (E_RNA) where: Base-Base interactions energy: -1190.863 where: short stacking energy: -451.878 Base-Backbone interact. energy: 4.837 local terms energy: -450.978008 where: bonds (distance) C4'-P energy: -81.222 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -100.743 flat angles P-C4'-P energy: -55.882 tors. eta vs tors. theta energy: -144.516 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1956.633611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.633611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.006923 (E_RNA) where: Base-Base interactions energy: -1382.057 where: short stacking energy: -566.027 Base-Backbone interact. energy: -0.694 local terms energy: -574.255865 where: bonds (distance) C4'-P energy: -90.231 bonds (distance) P-C4' energy: -93.562 flat angles C4'-P-C4' energy: -124.933 flat angles P-C4'-P energy: -85.079 tors. eta vs tors. theta energy: -180.450 Dist. restrs. and SS energy: 0.373 (S_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: 107 Temperature: 0.950000 Total energy: -1926.688738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.688738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.636996 (E_RNA) where: Base-Base interactions energy: -1379.142 where: short stacking energy: -552.470 Base-Backbone interact. energy: -0.382 local terms energy: -548.112570 where: bonds (distance) C4'-P energy: -92.580 bonds (distance) P-C4' energy: -84.834 flat angles C4'-P-C4' energy: -111.152 flat angles P-C4'-P energy: -80.261 tors. eta vs tors. theta energy: -179.287 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1857.663542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.663542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.129287 (E_RNA) where: Base-Base interactions energy: -1309.778 where: short stacking energy: -525.869 Base-Backbone interact. energy: 0.875 local terms energy: -550.226453 where: bonds (distance) C4'-P energy: -91.670 bonds (distance) P-C4' energy: -91.404 flat angles C4'-P-C4' energy: -119.409 flat angles P-C4'-P energy: -83.032 tors. eta vs tors. theta energy: -164.711 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1867.948903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.948903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.096898 (E_RNA) where: Base-Base interactions energy: -1336.381 where: short stacking energy: -543.850 Base-Backbone interact. energy: -0.541 local terms energy: -532.174118 where: bonds (distance) C4'-P energy: -85.657 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -117.147 flat angles P-C4'-P energy: -76.967 tors. eta vs tors. theta energy: -166.746 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1788.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.306651 (E_RNA) where: Base-Base interactions energy: -1303.310 where: short stacking energy: -529.755 Base-Backbone interact. energy: -0.275 local terms energy: -486.721433 where: bonds (distance) C4'-P energy: -72.998 bonds (distance) P-C4' energy: -72.298 flat angles C4'-P-C4' energy: -99.952 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -164.307 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1760.635167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.635167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.248266 (E_RNA) where: Base-Base interactions energy: -1252.187 where: short stacking energy: -502.558 Base-Backbone interact. energy: 0.153 local terms energy: -511.214450 where: bonds (distance) C4'-P energy: -90.857 bonds (distance) P-C4' energy: -86.882 flat angles C4'-P-C4' energy: -106.434 flat angles P-C4'-P energy: -69.061 tors. eta vs tors. theta energy: -157.981 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: 107 Temperature: 1.200000 Total energy: -1719.420364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.420364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.614824 (E_RNA) where: Base-Base interactions energy: -1260.979 where: short stacking energy: -496.809 Base-Backbone interact. energy: 2.394 local terms energy: -462.029250 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -104.744 flat angles P-C4'-P energy: -72.928 tors. eta vs tors. theta energy: -150.792 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1684.389820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.389820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.398277 (E_RNA) where: Base-Base interactions energy: -1206.483 where: short stacking energy: -469.764 Base-Backbone interact. energy: -0.615 local terms energy: -479.300489 where: bonds (distance) C4'-P energy: -81.279 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -101.178 flat angles P-C4'-P energy: -74.088 tors. eta vs tors. theta energy: -144.873 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1639.355221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.355221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.814514 (E_RNA) where: Base-Base interactions energy: -1199.795 where: short stacking energy: -474.148 Base-Backbone interact. energy: -0.373 local terms energy: -440.646814 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -87.421 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -144.631 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1635.537389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.537389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.148273 (E_RNA) where: Base-Base interactions energy: -1177.547 where: short stacking energy: -455.489 Base-Backbone interact. energy: -0.552 local terms energy: -460.049139 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -81.486 flat angles C4'-P-C4' energy: -99.721 flat angles P-C4'-P energy: -68.936 tors. eta vs tors. theta energy: -146.226 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1957.146185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.146185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.735037 (E_RNA) where: Base-Base interactions energy: -1397.770 where: short stacking energy: -575.068 Base-Backbone interact. energy: -0.761 local terms energy: -559.203881 where: bonds (distance) C4'-P energy: -91.602 bonds (distance) P-C4' energy: -90.963 flat angles C4'-P-C4' energy: -124.874 flat angles P-C4'-P energy: -75.927 tors. eta vs tors. theta energy: -175.837 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1912.986373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.986373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.632742 (E_RNA) where: Base-Base interactions energy: -1368.637 where: short stacking energy: -554.394 Base-Backbone interact. energy: -0.017 local terms energy: -545.979346 where: bonds (distance) C4'-P energy: -93.259 bonds (distance) P-C4' energy: -91.858 flat angles C4'-P-C4' energy: -108.332 flat angles P-C4'-P energy: -79.186 tors. eta vs tors. theta energy: -173.345 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1853.743134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.743134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.795403 (E_RNA) where: Base-Base interactions energy: -1325.602 where: short stacking energy: -540.186 Base-Backbone interact. energy: -0.812 local terms energy: -528.380995 where: bonds (distance) C4'-P energy: -89.162 bonds (distance) P-C4' energy: -87.346 flat angles C4'-P-C4' energy: -118.096 flat angles P-C4'-P energy: -72.190 tors. eta vs tors. theta energy: -161.587 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1846.179807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.179807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.203633 (E_RNA) where: Base-Base interactions energy: -1308.409 where: short stacking energy: -517.991 Base-Backbone interact. energy: -1.081 local terms energy: -537.713104 where: bonds (distance) C4'-P energy: -87.505 bonds (distance) P-C4' energy: -100.695 flat angles C4'-P-C4' energy: -110.674 flat angles P-C4'-P energy: -76.129 tors. eta vs tors. theta energy: -162.709 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1816.473323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.473323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.691754 (E_RNA) where: Base-Base interactions energy: -1304.053 where: short stacking energy: -528.595 Base-Backbone interact. energy: 1.016 local terms energy: -514.655560 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -93.159 flat angles C4'-P-C4' energy: -109.827 flat angles P-C4'-P energy: -80.164 tors. eta vs tors. theta energy: -162.515 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1759.481248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.481248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.750077 (E_RNA) where: Base-Base interactions energy: -1260.851 where: short stacking energy: -496.726 Base-Backbone interact. energy: -2.141 local terms energy: -497.758288 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -108.456 flat angles P-C4'-P energy: -77.166 tors. eta vs tors. theta energy: -160.100 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1737.673859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.673859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.276717 (E_RNA) where: Base-Base interactions energy: -1235.405 where: short stacking energy: -495.021 Base-Backbone interact. energy: -1.056 local terms energy: -502.815800 where: bonds (distance) C4'-P energy: -89.871 bonds (distance) P-C4' energy: -89.806 flat angles C4'-P-C4' energy: -105.684 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -157.605 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1671.336170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.336170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.319514 (E_RNA) where: Base-Base interactions energy: -1209.462 where: short stacking energy: -457.210 Base-Backbone interact. energy: 3.327 local terms energy: -467.184697 where: bonds (distance) C4'-P energy: -81.461 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -94.209 flat angles P-C4'-P energy: -73.535 tors. eta vs tors. theta energy: -146.400 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1672.983941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.983941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.806627 (E_RNA) where: Base-Base interactions energy: -1209.930 where: short stacking energy: -480.278 Base-Backbone interact. energy: -0.407 local terms energy: -464.469842 where: bonds (distance) C4'-P energy: -77.247 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -111.474 flat angles P-C4'-P energy: -59.824 tors. eta vs tors. theta energy: -144.921 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1637.290246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.290246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.154065 (E_RNA) where: Base-Base interactions energy: -1183.242 where: short stacking energy: -465.540 Base-Backbone interact. energy: -1.665 local terms energy: -454.247776 where: bonds (distance) C4'-P energy: -77.527 bonds (distance) P-C4' energy: -67.886 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -65.505 tors. eta vs tors. theta energy: -145.648 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1936.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.204272 (E_RNA) where: Base-Base interactions energy: -1375.954 where: short stacking energy: -565.926 Base-Backbone interact. energy: -0.376 local terms energy: -560.874969 where: bonds (distance) C4'-P energy: -95.438 bonds (distance) P-C4' energy: -88.231 flat angles C4'-P-C4' energy: -110.382 flat angles P-C4'-P energy: -89.316 tors. eta vs tors. theta energy: -177.508 Dist. restrs. and SS energy: 0.395 (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: 109 Temperature: 0.950000 Total energy: -1904.687919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.687919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.505139 (E_RNA) where: Base-Base interactions energy: -1362.821 where: short stacking energy: -546.097 Base-Backbone interact. energy: -1.218 local terms energy: -541.466636 where: bonds (distance) C4'-P energy: -89.214 bonds (distance) P-C4' energy: -97.139 flat angles C4'-P-C4' energy: -103.128 flat angles P-C4'-P energy: -77.865 tors. eta vs tors. theta energy: -174.121 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1864.483450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.483450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.999223 (E_RNA) where: Base-Base interactions energy: -1339.714 where: short stacking energy: -544.361 Base-Backbone interact. energy: -1.174 local terms energy: -525.111089 where: bonds (distance) C4'-P energy: -93.692 bonds (distance) P-C4' energy: -83.958 flat angles C4'-P-C4' energy: -106.791 flat angles P-C4'-P energy: -75.215 tors. eta vs tors. theta energy: -165.456 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1832.917545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.917545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.221634 (E_RNA) where: Base-Base interactions energy: -1321.753 where: short stacking energy: -525.586 Base-Backbone interact. energy: -1.970 local terms energy: -510.498216 where: bonds (distance) C4'-P energy: -79.497 bonds (distance) P-C4' energy: -81.560 flat angles C4'-P-C4' energy: -112.281 flat angles P-C4'-P energy: -80.811 tors. eta vs tors. theta energy: -156.349 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1822.131936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.131936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.863645 (E_RNA) where: Base-Base interactions energy: -1304.325 where: short stacking energy: -519.212 Base-Backbone interact. energy: -0.871 local terms energy: -518.667294 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -91.788 flat angles C4'-P-C4' energy: -112.549 flat angles P-C4'-P energy: -89.018 tors. eta vs tors. theta energy: -152.143 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1763.387320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.387320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.562950 (E_RNA) where: Base-Base interactions energy: -1272.680 where: short stacking energy: -516.543 Base-Backbone interact. energy: -0.325 local terms energy: -491.557698 where: bonds (distance) C4'-P energy: -83.919 bonds (distance) P-C4' energy: -70.285 flat angles C4'-P-C4' energy: -105.872 flat angles P-C4'-P energy: -70.832 tors. eta vs tors. theta energy: -160.650 Dist. restrs. and SS energy: 1.176 (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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1709.594513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.594513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.083207 (E_RNA) where: Base-Base interactions energy: -1228.351 where: short stacking energy: -479.151 Base-Backbone interact. energy: 0.037 local terms energy: -482.769165 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -90.718 flat angles C4'-P-C4' energy: -103.519 flat angles P-C4'-P energy: -72.752 tors. eta vs tors. theta energy: -144.982 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1685.864523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.864523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.263325 (E_RNA) where: Base-Base interactions energy: -1216.470 where: short stacking energy: -475.461 Base-Backbone interact. energy: 0.340 local terms energy: -471.133798 where: bonds (distance) C4'-P energy: -73.894 bonds (distance) P-C4' energy: -77.334 flat angles C4'-P-C4' energy: -103.529 flat angles P-C4'-P energy: -64.011 tors. eta vs tors. theta energy: -152.366 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1645.740132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.740132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.149784 (E_RNA) where: Base-Base interactions energy: -1200.731 where: short stacking energy: -471.455 Base-Backbone interact. energy: -0.068 local terms energy: -446.349975 where: bonds (distance) C4'-P energy: -74.149 bonds (distance) P-C4' energy: -79.420 flat angles C4'-P-C4' energy: -91.057 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -140.185 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1644.078916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.078916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.289645 (E_RNA) where: Base-Base interactions energy: -1177.441 where: short stacking energy: -459.926 Base-Backbone interact. energy: -0.759 local terms energy: -467.090144 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -77.471 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -67.591 tors. eta vs tors. theta energy: -146.892 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1949.308523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.308523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.841997 (E_RNA) where: Base-Base interactions energy: -1380.137 where: short stacking energy: -559.899 Base-Backbone interact. energy: -0.004 local terms energy: -569.700329 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -90.940 flat angles C4'-P-C4' energy: -118.002 flat angles P-C4'-P energy: -79.647 tors. eta vs tors. theta energy: -174.476 Dist. restrs. and SS energy: 0.533 (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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1944.463099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.463099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.564951 (E_RNA) where: Base-Base interactions energy: -1389.846 where: short stacking energy: -567.696 Base-Backbone interact. energy: -0.671 local terms energy: -555.047049 where: bonds (distance) C4'-P energy: -92.714 bonds (distance) P-C4' energy: -92.498 flat angles C4'-P-C4' energy: -112.781 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -178.046 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1865.881292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.881292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.680621 (E_RNA) where: Base-Base interactions energy: -1328.394 where: short stacking energy: -542.168 Base-Backbone interact. energy: -0.887 local terms energy: -537.399439 where: bonds (distance) C4'-P energy: -96.402 bonds (distance) P-C4' energy: -87.642 flat angles C4'-P-C4' energy: -113.123 flat angles P-C4'-P energy: -77.228 tors. eta vs tors. theta energy: -163.004 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1828.592773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.592773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.968624 (E_RNA) where: Base-Base interactions energy: -1281.049 where: short stacking energy: -520.515 Base-Backbone interact. energy: -1.406 local terms energy: -547.513431 where: bonds (distance) C4'-P energy: -97.616 bonds (distance) P-C4' energy: -93.900 flat angles C4'-P-C4' energy: -106.251 flat angles P-C4'-P energy: -86.781 tors. eta vs tors. theta energy: -162.965 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1802.049432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.049432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.321577 (E_RNA) where: Base-Base interactions energy: -1290.366 where: short stacking energy: -528.467 Base-Backbone interact. energy: -1.350 local terms energy: -512.606114 where: bonds (distance) C4'-P energy: -77.810 bonds (distance) P-C4' energy: -89.805 flat angles C4'-P-C4' energy: -110.091 flat angles P-C4'-P energy: -76.845 tors. eta vs tors. theta energy: -158.054 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1786.782308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.782308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.348707 (E_RNA) where: Base-Base interactions energy: -1301.953 where: short stacking energy: -521.652 Base-Backbone interact. energy: 0.451 local terms energy: -486.847060 where: bonds (distance) C4'-P energy: -82.451 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -103.746 flat angles P-C4'-P energy: -68.246 tors. eta vs tors. theta energy: -166.105 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1715.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.699894 (E_RNA) where: Base-Base interactions energy: -1249.313 where: short stacking energy: -484.192 Base-Backbone interact. energy: -0.545 local terms energy: -467.842291 where: bonds (distance) C4'-P energy: -89.015 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -96.857 flat angles P-C4'-P energy: -58.286 tors. eta vs tors. theta energy: -152.036 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1689.486275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.486275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.741457 (E_RNA) where: Base-Base interactions energy: -1212.290 where: short stacking energy: -472.054 Base-Backbone interact. energy: -0.152 local terms energy: -479.299208 where: bonds (distance) C4'-P energy: -89.060 bonds (distance) P-C4' energy: -81.732 flat angles C4'-P-C4' energy: -93.959 flat angles P-C4'-P energy: -74.792 tors. eta vs tors. theta energy: -139.756 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1678.713319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.713319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.207269 (E_RNA) where: Base-Base interactions energy: -1202.173 where: short stacking energy: -470.532 Base-Backbone interact. energy: -0.951 local terms energy: -477.082784 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -101.218 flat angles P-C4'-P energy: -69.945 tors. eta vs tors. theta energy: -161.314 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1625.925553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.925553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.145027 (E_RNA) where: Base-Base interactions energy: -1199.827 where: short stacking energy: -464.948 Base-Backbone interact. energy: -1.025 local terms energy: -426.292617 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -89.603 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -144.490 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1949.408407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.408407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.479814 (E_RNA) where: Base-Base interactions energy: -1373.248 where: short stacking energy: -573.020 Base-Backbone interact. energy: -0.498 local terms energy: -576.734277 where: bonds (distance) C4'-P energy: -104.123 bonds (distance) P-C4' energy: -100.368 flat angles C4'-P-C4' energy: -112.777 flat angles P-C4'-P energy: -86.487 tors. eta vs tors. theta energy: -172.979 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1907.081672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.081672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.985224 (E_RNA) where: Base-Base interactions energy: -1363.743 where: short stacking energy: -550.450 Base-Backbone interact. energy: -0.397 local terms energy: -543.845351 where: bonds (distance) C4'-P energy: -98.466 bonds (distance) P-C4' energy: -86.826 flat angles C4'-P-C4' energy: -110.852 flat angles P-C4'-P energy: -78.025 tors. eta vs tors. theta energy: -169.676 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1894.474558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.474558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.556039 (E_RNA) where: Base-Base interactions energy: -1344.470 where: short stacking energy: -539.218 Base-Backbone interact. energy: -0.974 local terms energy: -550.111573 where: bonds (distance) C4'-P energy: -105.068 bonds (distance) P-C4' energy: -85.625 flat angles C4'-P-C4' energy: -111.865 flat angles P-C4'-P energy: -75.234 tors. eta vs tors. theta energy: -172.320 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1820.347471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.347471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.451691 (E_RNA) where: Base-Base interactions energy: -1307.392 where: short stacking energy: -532.975 Base-Backbone interact. energy: 0.112 local terms energy: -514.171352 where: bonds (distance) C4'-P energy: -86.791 bonds (distance) P-C4' energy: -89.168 flat angles C4'-P-C4' energy: -108.858 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -161.738 Dist. restrs. and SS energy: 1.104 (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: 111 Temperature: 1.100000 Total energy: -1790.043902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.043902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.705709 (E_RNA) where: Base-Base interactions energy: -1270.107 where: short stacking energy: -515.937 Base-Backbone interact. energy: -0.364 local terms energy: -522.233809 where: bonds (distance) C4'-P energy: -92.301 bonds (distance) P-C4' energy: -88.548 flat angles C4'-P-C4' energy: -110.941 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -155.550 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1752.412300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.412300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.196237 (E_RNA) where: Base-Base interactions energy: -1262.177 where: short stacking energy: -498.709 Base-Backbone interact. energy: -0.486 local terms energy: -491.533629 where: bonds (distance) C4'-P energy: -85.681 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -106.255 flat angles P-C4'-P energy: -73.371 tors. eta vs tors. theta energy: -156.610 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1688.265179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.265179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.964332 (E_RNA) where: Base-Base interactions energy: -1207.291 where: short stacking energy: -474.533 Base-Backbone interact. energy: 2.401 local terms energy: -485.074462 where: bonds (distance) C4'-P energy: -79.081 bonds (distance) P-C4' energy: -76.554 flat angles C4'-P-C4' energy: -101.065 flat angles P-C4'-P energy: -72.547 tors. eta vs tors. theta energy: -155.827 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1705.902633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.902633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.591628 (E_RNA) where: Base-Base interactions energy: -1222.998 where: short stacking energy: -468.050 Base-Backbone interact. energy: 0.689 local terms energy: -485.282667 where: bonds (distance) C4'-P energy: -92.050 bonds (distance) P-C4' energy: -76.187 flat angles C4'-P-C4' energy: -104.135 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -145.283 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1694.025429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.025429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.958090 (E_RNA) where: Base-Base interactions energy: -1237.135 where: short stacking energy: -500.587 Base-Backbone interact. energy: -0.794 local terms energy: -459.028406 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -99.028 flat angles P-C4'-P energy: -68.756 tors. eta vs tors. theta energy: -160.713 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1605.133130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.133130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.476227 (E_RNA) where: Base-Base interactions energy: -1175.305 where: short stacking energy: -439.798 Base-Backbone interact. energy: -0.276 local terms energy: -431.895524 where: bonds (distance) C4'-P energy: -70.850 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -83.951 flat angles P-C4'-P energy: -65.367 tors. eta vs tors. theta energy: -139.596 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1964.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.709524 (E_RNA) where: Base-Base interactions energy: -1377.987 where: short stacking energy: -569.818 Base-Backbone interact. energy: -0.723 local terms energy: -585.998880 where: bonds (distance) C4'-P energy: -93.053 bonds (distance) P-C4' energy: -107.609 flat angles C4'-P-C4' energy: -120.050 flat angles P-C4'-P energy: -90.660 tors. eta vs tors. theta energy: -174.627 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1898.508354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.508354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.376910 (E_RNA) where: Base-Base interactions energy: -1354.842 where: short stacking energy: -549.671 Base-Backbone interact. energy: -0.507 local terms energy: -544.028097 where: bonds (distance) C4'-P energy: -89.030 bonds (distance) P-C4' energy: -84.980 flat angles C4'-P-C4' energy: -120.856 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -169.422 Dist. restrs. and SS energy: 0.869 (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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1907.685995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.685995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.126527 (E_RNA) where: Base-Base interactions energy: -1368.059 where: short stacking energy: -569.995 Base-Backbone interact. energy: 0.463 local terms energy: -541.530321 where: bonds (distance) C4'-P energy: -85.401 bonds (distance) P-C4' energy: -101.910 flat angles C4'-P-C4' energy: -116.500 flat angles P-C4'-P energy: -67.651 tors. eta vs tors. theta energy: -170.070 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1818.885833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.885833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.335741 (E_RNA) where: Base-Base interactions energy: -1304.066 where: short stacking energy: -528.747 Base-Backbone interact. energy: -0.380 local terms energy: -515.890110 where: bonds (distance) C4'-P energy: -88.793 bonds (distance) P-C4' energy: -92.358 flat angles C4'-P-C4' energy: -98.276 flat angles P-C4'-P energy: -80.062 tors. eta vs tors. theta energy: -156.402 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1807.438390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.438390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.974518 (E_RNA) where: Base-Base interactions energy: -1305.846 where: short stacking energy: -520.085 Base-Backbone interact. energy: -0.159 local terms energy: -502.969882 where: bonds (distance) C4'-P energy: -80.533 bonds (distance) P-C4' energy: -77.974 flat angles C4'-P-C4' energy: -108.138 flat angles P-C4'-P energy: -78.995 tors. eta vs tors. theta energy: -157.330 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1766.397258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.397258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.810980 (E_RNA) where: Base-Base interactions energy: -1273.251 where: short stacking energy: -503.851 Base-Backbone interact. energy: -3.465 local terms energy: -491.094879 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -89.340 flat angles C4'-P-C4' energy: -94.735 flat angles P-C4'-P energy: -75.934 tors. eta vs tors. theta energy: -154.332 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1711.837879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.837879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.015397 (E_RNA) where: Base-Base interactions energy: -1253.946 where: short stacking energy: -489.594 Base-Backbone interact. energy: 0.621 local terms energy: -459.690435 where: bonds (distance) C4'-P energy: -81.600 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -89.481 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -148.204 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1682.784617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.784617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.645662 (E_RNA) where: Base-Base interactions energy: -1214.007 where: short stacking energy: -469.446 Base-Backbone interact. energy: 0.717 local terms energy: -470.355528 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -92.898 flat angles C4'-P-C4' energy: -91.294 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -141.038 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1675.113522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.113522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.366929 (E_RNA) where: Base-Base interactions energy: -1216.947 where: short stacking energy: -495.623 Base-Backbone interact. energy: 0.261 local terms energy: -459.680764 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -72.954 flat angles C4'-P-C4' energy: -102.643 flat angles P-C4'-P energy: -59.347 tors. eta vs tors. theta energy: -152.178 Dist. restrs. and SS energy: 1.253 (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: 112 Temperature: 1.350000 Total energy: -1615.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.475085 (E_RNA) where: Base-Base interactions energy: -1192.232 where: short stacking energy: -443.647 Base-Backbone interact. energy: 2.949 local terms energy: -432.192233 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -85.768 flat angles C4'-P-C4' energy: -93.627 flat angles P-C4'-P energy: -62.537 tors. eta vs tors. theta energy: -130.892 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1953.614404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.614404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.318866 (E_RNA) where: Base-Base interactions energy: -1389.105 where: short stacking energy: -568.212 Base-Backbone interact. energy: -1.821 local terms energy: -563.393080 where: bonds (distance) C4'-P energy: -85.478 bonds (distance) P-C4' energy: -97.812 flat angles C4'-P-C4' energy: -120.313 flat angles P-C4'-P energy: -86.546 tors. eta vs tors. theta energy: -173.244 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1905.581434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.581434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.495372 (E_RNA) where: Base-Base interactions energy: -1340.558 where: short stacking energy: -544.504 Base-Backbone interact. energy: 0.291 local terms energy: -566.227763 where: bonds (distance) C4'-P energy: -99.917 bonds (distance) P-C4' energy: -90.166 flat angles C4'-P-C4' energy: -114.265 flat angles P-C4'-P energy: -86.116 tors. eta vs tors. theta energy: -175.764 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1886.194103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.194103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.053524 (E_RNA) where: Base-Base interactions energy: -1346.523 where: short stacking energy: -548.559 Base-Backbone interact. energy: -2.675 local terms energy: -538.855892 where: bonds (distance) C4'-P energy: -86.707 bonds (distance) P-C4' energy: -87.897 flat angles C4'-P-C4' energy: -114.776 flat angles P-C4'-P energy: -71.702 tors. eta vs tors. theta energy: -177.774 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1838.905510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.905510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.899708 (E_RNA) where: Base-Base interactions energy: -1326.173 where: short stacking energy: -537.953 Base-Backbone interact. energy: 1.164 local terms energy: -514.890061 where: bonds (distance) C4'-P energy: -87.997 bonds (distance) P-C4' energy: -86.138 flat angles C4'-P-C4' energy: -97.246 flat angles P-C4'-P energy: -78.047 tors. eta vs tors. theta energy: -165.462 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1793.034339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.034339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.032213 (E_RNA) where: Base-Base interactions energy: -1293.730 where: short stacking energy: -517.545 Base-Backbone interact. energy: 0.234 local terms energy: -500.536666 where: bonds (distance) C4'-P energy: -88.531 bonds (distance) P-C4' energy: -81.929 flat angles C4'-P-C4' energy: -104.646 flat angles P-C4'-P energy: -63.463 tors. eta vs tors. theta energy: -161.968 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1724.555462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.555462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.271168 (E_RNA) where: Base-Base interactions energy: -1250.112 where: short stacking energy: -486.219 Base-Backbone interact. energy: -0.072 local terms energy: -476.087186 where: bonds (distance) C4'-P energy: -79.739 bonds (distance) P-C4' energy: -84.707 flat angles C4'-P-C4' energy: -103.824 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -151.227 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1707.534592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.534592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.594473 (E_RNA) where: Base-Base interactions energy: -1252.361 where: short stacking energy: -490.088 Base-Backbone interact. energy: -0.927 local terms energy: -455.306695 where: bonds (distance) C4'-P energy: -67.824 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -104.596 flat angles P-C4'-P energy: -65.669 tors. eta vs tors. theta energy: -144.007 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1703.368943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.368943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.249469 (E_RNA) where: Base-Base interactions energy: -1219.176 where: short stacking energy: -479.380 Base-Backbone interact. energy: -0.991 local terms energy: -485.082799 where: bonds (distance) C4'-P energy: -80.199 bonds (distance) P-C4' energy: -82.046 flat angles C4'-P-C4' energy: -105.438 flat angles P-C4'-P energy: -64.961 tors. eta vs tors. theta energy: -152.438 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1667.112705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.112705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.377328 (E_RNA) where: Base-Base interactions energy: -1199.366 where: short stacking energy: -475.243 Base-Backbone interact. energy: -0.287 local terms energy: -469.723898 where: bonds (distance) C4'-P energy: -85.758 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -102.538 flat angles P-C4'-P energy: -66.801 tors. eta vs tors. theta energy: -148.671 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1631.543328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.543328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.689603 (E_RNA) where: Base-Base interactions energy: -1200.312 where: short stacking energy: -468.517 Base-Backbone interact. energy: -1.654 local terms energy: -432.724334 where: bonds (distance) C4'-P energy: -74.090 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -86.679 flat angles P-C4'-P energy: -56.750 tors. eta vs tors. theta energy: -154.149 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1959.906120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.906120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.846011 (E_RNA) where: Base-Base interactions energy: -1381.954 where: short stacking energy: -550.942 Base-Backbone interact. energy: -2.749 local terms energy: -576.143573 where: bonds (distance) C4'-P energy: -102.133 bonds (distance) P-C4' energy: -100.469 flat angles C4'-P-C4' energy: -117.531 flat angles P-C4'-P energy: -85.158 tors. eta vs tors. theta energy: -170.853 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1917.550156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.550156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.328413 (E_RNA) where: Base-Base interactions energy: -1347.354 where: short stacking energy: -559.796 Base-Backbone interact. energy: 3.394 local terms energy: -575.368606 where: bonds (distance) C4'-P energy: -97.282 bonds (distance) P-C4' energy: -103.874 flat angles C4'-P-C4' energy: -119.644 flat angles P-C4'-P energy: -81.658 tors. eta vs tors. theta energy: -172.911 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1887.745404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.745404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.995828 (E_RNA) where: Base-Base interactions energy: -1349.547 where: short stacking energy: -535.200 Base-Backbone interact. energy: -0.684 local terms energy: -538.764909 where: bonds (distance) C4'-P energy: -97.643 bonds (distance) P-C4' energy: -78.603 flat angles C4'-P-C4' energy: -104.173 flat angles P-C4'-P energy: -85.874 tors. eta vs tors. theta energy: -172.472 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1854.196472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.196472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.940712 (E_RNA) where: Base-Base interactions energy: -1301.049 where: short stacking energy: -532.186 Base-Backbone interact. energy: -0.715 local terms energy: -553.176026 where: bonds (distance) C4'-P energy: -93.691 bonds (distance) P-C4' energy: -95.431 flat angles C4'-P-C4' energy: -114.691 flat angles P-C4'-P energy: -77.279 tors. eta vs tors. theta energy: -172.084 Dist. restrs. and SS energy: 0.744 (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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1783.104544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.104544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.452301 (E_RNA) where: Base-Base interactions energy: -1289.696 where: short stacking energy: -522.528 Base-Backbone interact. energy: -1.154 local terms energy: -493.602226 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -95.291 flat angles C4'-P-C4' energy: -101.467 flat angles P-C4'-P energy: -65.355 tors. eta vs tors. theta energy: -161.170 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1764.319451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.319451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.646836 (E_RNA) where: Base-Base interactions energy: -1268.652 where: short stacking energy: -499.838 Base-Backbone interact. energy: 1.157 local terms energy: -498.151837 where: bonds (distance) C4'-P energy: -88.287 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -102.593 flat angles P-C4'-P energy: -79.293 tors. eta vs tors. theta energy: -157.456 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1720.839460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.839460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.326175 (E_RNA) where: Base-Base interactions energy: -1274.393 where: short stacking energy: -509.100 Base-Backbone interact. energy: 1.693 local terms energy: -450.626469 where: bonds (distance) C4'-P energy: -85.912 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -106.519 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -149.311 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1701.297536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.297536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.247561 (E_RNA) where: Base-Base interactions energy: -1228.966 where: short stacking energy: -479.613 Base-Backbone interact. energy: -0.424 local terms energy: -473.857470 where: bonds (distance) C4'-P energy: -83.604 bonds (distance) P-C4' energy: -71.018 flat angles C4'-P-C4' energy: -97.893 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -156.142 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1677.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.929724 (E_RNA) where: Base-Base interactions energy: -1220.096 where: short stacking energy: -501.674 Base-Backbone interact. energy: -0.760 local terms energy: -458.073763 where: bonds (distance) C4'-P energy: -77.832 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -90.341 flat angles P-C4'-P energy: -67.271 tors. eta vs tors. theta energy: -146.703 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1676.204208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.628576 (E_RNA) where: Base-Base interactions energy: -1221.195 where: short stacking energy: -491.143 Base-Backbone interact. energy: -0.275 local terms energy: -457.159008 where: bonds (distance) C4'-P energy: -86.775 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -58.188 tors. eta vs tors. theta energy: -144.301 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1965.551510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.551510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.472897 (E_RNA) where: Base-Base interactions energy: -1404.616 where: short stacking energy: -573.337 Base-Backbone interact. energy: -1.264 local terms energy: -560.592620 where: bonds (distance) C4'-P energy: -94.629 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -119.151 flat angles P-C4'-P energy: -81.423 tors. eta vs tors. theta energy: -170.864 Dist. restrs. and SS energy: 0.921 (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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1944.800716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.800716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.374837 (E_RNA) where: Base-Base interactions energy: -1389.809 where: short stacking energy: -559.195 Base-Backbone interact. energy: -0.520 local terms energy: -555.045790 where: bonds (distance) C4'-P energy: -86.940 bonds (distance) P-C4' energy: -93.018 flat angles C4'-P-C4' energy: -122.260 flat angles P-C4'-P energy: -77.324 tors. eta vs tors. theta energy: -175.504 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1898.367417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.367417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.385546 (E_RNA) where: Base-Base interactions energy: -1355.012 where: short stacking energy: -548.963 Base-Backbone interact. energy: 0.681 local terms energy: -545.054183 where: bonds (distance) C4'-P energy: -81.045 bonds (distance) P-C4' energy: -100.386 flat angles C4'-P-C4' energy: -113.552 flat angles P-C4'-P energy: -73.766 tors. eta vs tors. theta energy: -176.305 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1815.286492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.286492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.993527 (E_RNA) where: Base-Base interactions energy: -1289.450 where: short stacking energy: -527.944 Base-Backbone interact. energy: -0.993 local terms energy: -525.550494 where: bonds (distance) C4'-P energy: -86.578 bonds (distance) P-C4' energy: -93.387 flat angles C4'-P-C4' energy: -111.806 flat angles P-C4'-P energy: -75.513 tors. eta vs tors. theta energy: -158.267 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1797.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.871694 (E_RNA) where: Base-Base interactions energy: -1287.150 where: short stacking energy: -519.511 Base-Backbone interact. energy: 0.488 local terms energy: -512.209152 where: bonds (distance) C4'-P energy: -90.174 bonds (distance) P-C4' energy: -77.598 flat angles C4'-P-C4' energy: -107.009 flat angles P-C4'-P energy: -76.573 tors. eta vs tors. theta energy: -160.855 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1752.731803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.731803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.992201 (E_RNA) where: Base-Base interactions energy: -1264.295 where: short stacking energy: -507.654 Base-Backbone interact. energy: 0.746 local terms energy: -490.443519 where: bonds (distance) C4'-P energy: -85.264 bonds (distance) P-C4' energy: -66.010 flat angles C4'-P-C4' energy: -108.164 flat angles P-C4'-P energy: -74.009 tors. eta vs tors. theta energy: -156.997 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1741.158128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.158128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.443208 (E_RNA) where: Base-Base interactions energy: -1245.144 where: short stacking energy: -496.830 Base-Backbone interact. energy: -1.312 local terms energy: -495.987304 where: bonds (distance) C4'-P energy: -96.770 bonds (distance) P-C4' energy: -80.333 flat angles C4'-P-C4' energy: -102.680 flat angles P-C4'-P energy: -66.757 tors. eta vs tors. theta energy: -149.448 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1717.960059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.960059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.282383 (E_RNA) where: Base-Base interactions energy: -1223.955 where: short stacking energy: -486.577 Base-Backbone interact. energy: -1.376 local terms energy: -494.951508 where: bonds (distance) C4'-P energy: -82.290 bonds (distance) P-C4' energy: -88.191 flat angles C4'-P-C4' energy: -100.929 flat angles P-C4'-P energy: -68.433 tors. eta vs tors. theta energy: -155.110 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1657.644305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.644305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.186884 (E_RNA) where: Base-Base interactions energy: -1189.386 where: short stacking energy: -461.285 Base-Backbone interact. energy: -2.254 local terms energy: -467.546974 where: bonds (distance) C4'-P energy: -80.503 bonds (distance) P-C4' energy: -74.004 flat angles C4'-P-C4' energy: -104.108 flat angles P-C4'-P energy: -67.573 tors. eta vs tors. theta energy: -141.358 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1643.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.772595 (E_RNA) where: Base-Base interactions energy: -1190.461 where: short stacking energy: -461.907 Base-Backbone interact. energy: 1.058 local terms energy: -456.369767 where: bonds (distance) C4'-P energy: -83.455 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -94.383 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -140.926 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1955.077098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.077098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.890263 (E_RNA) where: Base-Base interactions energy: -1384.437 where: short stacking energy: -564.888 Base-Backbone interact. energy: -1.377 local terms energy: -570.075804 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -95.448 flat angles C4'-P-C4' energy: -113.617 flat angles P-C4'-P energy: -85.097 tors. eta vs tors. theta energy: -174.486 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1926.787924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.787924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.565452 (E_RNA) where: Base-Base interactions energy: -1374.608 where: short stacking energy: -546.779 Base-Backbone interact. energy: -1.309 local terms energy: -551.648393 where: bonds (distance) C4'-P energy: -97.381 bonds (distance) P-C4' energy: -95.219 flat angles C4'-P-C4' energy: -109.276 flat angles P-C4'-P energy: -75.108 tors. eta vs tors. theta energy: -174.664 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1894.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.093671 (E_RNA) where: Base-Base interactions energy: -1358.024 where: short stacking energy: -568.047 Base-Backbone interact. energy: -0.443 local terms energy: -537.626906 where: bonds (distance) C4'-P energy: -93.126 bonds (distance) P-C4' energy: -89.728 flat angles C4'-P-C4' energy: -111.057 flat angles P-C4'-P energy: -71.949 tors. eta vs tors. theta energy: -171.767 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1803.688581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.688581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.562697 (E_RNA) where: Base-Base interactions energy: -1297.294 where: short stacking energy: -521.931 Base-Backbone interact. energy: 0.410 local terms energy: -507.678079 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -84.520 flat angles C4'-P-C4' energy: -110.538 flat angles P-C4'-P energy: -82.603 tors. eta vs tors. theta energy: -155.527 Dist. restrs. and SS energy: 0.874 (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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1795.444432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.444432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.150115 (E_RNA) where: Base-Base interactions energy: -1292.089 where: short stacking energy: -515.773 Base-Backbone interact. energy: -0.149 local terms energy: -504.912483 where: bonds (distance) C4'-P energy: -83.623 bonds (distance) P-C4' energy: -80.574 flat angles C4'-P-C4' energy: -107.465 flat angles P-C4'-P energy: -73.071 tors. eta vs tors. theta energy: -160.179 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1767.885800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.885800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.476681 (E_RNA) where: Base-Base interactions energy: -1291.031 where: short stacking energy: -516.294 Base-Backbone interact. energy: -0.322 local terms energy: -478.124351 where: bonds (distance) C4'-P energy: -88.449 bonds (distance) P-C4' energy: -71.204 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -158.708 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: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1723.505481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.505481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.643368 (E_RNA) where: Base-Base interactions energy: -1245.031 where: short stacking energy: -497.076 Base-Backbone interact. energy: -1.023 local terms energy: -479.589726 where: bonds (distance) C4'-P energy: -92.487 bonds (distance) P-C4' energy: -74.548 flat angles C4'-P-C4' energy: -92.768 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -156.789 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1699.842225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.842225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.454892 (E_RNA) where: Base-Base interactions energy: -1214.692 where: short stacking energy: -462.559 Base-Backbone interact. energy: -0.529 local terms energy: -486.233031 where: bonds (distance) C4'-P energy: -82.693 bonds (distance) P-C4' energy: -79.213 flat angles C4'-P-C4' energy: -102.719 flat angles P-C4'-P energy: -75.501 tors. eta vs tors. theta energy: -146.107 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1680.356800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.356800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.300537 (E_RNA) where: Base-Base interactions energy: -1208.754 where: short stacking energy: -466.406 Base-Backbone interact. energy: -1.216 local terms energy: -472.331018 where: bonds (distance) C4'-P energy: -71.878 bonds (distance) P-C4' energy: -94.674 flat angles C4'-P-C4' energy: -93.197 flat angles P-C4'-P energy: -62.778 tors. eta vs tors. theta energy: -149.804 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1627.441524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.441524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.792074 (E_RNA) where: Base-Base interactions energy: -1172.483 where: short stacking energy: -474.124 Base-Backbone interact. energy: -1.177 local terms energy: -456.132108 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -74.535 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -74.217 tors. eta vs tors. theta energy: -145.672 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1938.021964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.021964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.665231 (E_RNA) where: Base-Base interactions energy: -1384.881 where: short stacking energy: -561.597 Base-Backbone interact. energy: -0.337 local terms energy: -553.447500 where: bonds (distance) C4'-P energy: -96.601 bonds (distance) P-C4' energy: -87.943 flat angles C4'-P-C4' energy: -117.844 flat angles P-C4'-P energy: -73.645 tors. eta vs tors. theta energy: -177.415 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1921.926534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.926534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.193336 (E_RNA) where: Base-Base interactions energy: -1354.959 where: short stacking energy: -557.379 Base-Backbone interact. energy: -0.904 local terms energy: -567.329755 where: bonds (distance) C4'-P energy: -102.497 bonds (distance) P-C4' energy: -99.227 flat angles C4'-P-C4' energy: -117.095 flat angles P-C4'-P energy: -68.802 tors. eta vs tors. theta energy: -179.709 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1879.308041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.308041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.755575 (E_RNA) where: Base-Base interactions energy: -1324.847 where: short stacking energy: -533.677 Base-Backbone interact. energy: -0.344 local terms energy: -555.565347 where: bonds (distance) C4'-P energy: -88.574 bonds (distance) P-C4' energy: -104.948 flat angles C4'-P-C4' energy: -116.833 flat angles P-C4'-P energy: -80.218 tors. eta vs tors. theta energy: -164.992 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1809.392819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.392819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.869708 (E_RNA) where: Base-Base interactions energy: -1283.766 where: short stacking energy: -532.061 Base-Backbone interact. energy: -0.377 local terms energy: -526.726376 where: bonds (distance) C4'-P energy: -97.936 bonds (distance) P-C4' energy: -88.989 flat angles C4'-P-C4' energy: -110.806 flat angles P-C4'-P energy: -66.899 tors. eta vs tors. theta energy: -162.096 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1819.106341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.106341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.513237 (E_RNA) where: Base-Base interactions energy: -1301.483 where: short stacking energy: -529.639 Base-Backbone interact. energy: 1.166 local terms energy: -520.196083 where: bonds (distance) C4'-P energy: -92.736 bonds (distance) P-C4' energy: -91.062 flat angles C4'-P-C4' energy: -101.224 flat angles P-C4'-P energy: -71.246 tors. eta vs tors. theta energy: -163.928 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1753.535065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.535065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.790526 (E_RNA) where: Base-Base interactions energy: -1256.675 where: short stacking energy: -499.443 Base-Backbone interact. energy: -0.476 local terms energy: -497.639669 where: bonds (distance) C4'-P energy: -86.413 bonds (distance) P-C4' energy: -91.988 flat angles C4'-P-C4' energy: -98.994 flat angles P-C4'-P energy: -67.918 tors. eta vs tors. theta energy: -152.326 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1719.156331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.156331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.156476 (E_RNA) where: Base-Base interactions energy: -1252.017 where: short stacking energy: -488.532 Base-Backbone interact. energy: 0.875 local terms energy: -470.014113 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -66.862 tors. eta vs tors. theta energy: -146.503 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1717.817897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.817897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.633809 (E_RNA) where: Base-Base interactions energy: -1254.296 where: short stacking energy: -503.242 Base-Backbone interact. energy: 4.557 local terms energy: -469.895237 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -97.334 flat angles P-C4'-P energy: -70.312 tors. eta vs tors. theta energy: -157.660 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1709.600999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.600999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.480555 (E_RNA) where: Base-Base interactions energy: -1223.473 where: short stacking energy: -494.406 Base-Backbone interact. energy: -0.157 local terms energy: -487.850407 where: bonds (distance) C4'-P energy: -79.056 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -107.095 flat angles P-C4'-P energy: -74.460 tors. eta vs tors. theta energy: -148.465 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1615.187357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.187357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.801768 (E_RNA) where: Base-Base interactions energy: -1159.302 where: short stacking energy: -442.484 Base-Backbone interact. energy: -0.767 local terms energy: -456.732670 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -103.421 flat angles P-C4'-P energy: -59.752 tors. eta vs tors. theta energy: -146.808 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1941.525310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.525310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.206904 (E_RNA) where: Base-Base interactions energy: -1374.209 where: short stacking energy: -551.832 Base-Backbone interact. energy: -0.586 local terms energy: -567.411023 where: bonds (distance) C4'-P energy: -98.108 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -110.068 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -167.141 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1915.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.408170 (E_RNA) where: Base-Base interactions energy: -1364.579 where: short stacking energy: -562.888 Base-Backbone interact. energy: 2.411 local terms energy: -554.240448 where: bonds (distance) C4'-P energy: -92.384 bonds (distance) P-C4' energy: -92.918 flat angles C4'-P-C4' energy: -112.425 flat angles P-C4'-P energy: -81.555 tors. eta vs tors. theta energy: -174.959 Dist. restrs. and SS energy: 1.027 (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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1872.718182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.718182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.451627 (E_RNA) where: Base-Base interactions energy: -1331.894 where: short stacking energy: -550.966 Base-Backbone interact. energy: 1.854 local terms energy: -543.411197 where: bonds (distance) C4'-P energy: -102.687 bonds (distance) P-C4' energy: -84.007 flat angles C4'-P-C4' energy: -104.811 flat angles P-C4'-P energy: -84.959 tors. eta vs tors. theta energy: -166.947 Dist. restrs. and SS energy: 0.733 (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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1820.870208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.870208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.152840 (E_RNA) where: Base-Base interactions energy: -1304.817 where: short stacking energy: -528.638 Base-Backbone interact. energy: -0.377 local terms energy: -516.958938 where: bonds (distance) C4'-P energy: -95.714 bonds (distance) P-C4' energy: -88.553 flat angles C4'-P-C4' energy: -105.143 flat angles P-C4'-P energy: -70.146 tors. eta vs tors. theta energy: -157.403 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1806.621231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.621231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.031570 (E_RNA) where: Base-Base interactions energy: -1305.762 where: short stacking energy: -534.844 Base-Backbone interact. energy: -0.758 local terms energy: -501.511556 where: bonds (distance) C4'-P energy: -85.706 bonds (distance) P-C4' energy: -79.953 flat angles C4'-P-C4' energy: -103.035 flat angles P-C4'-P energy: -75.933 tors. eta vs tors. theta energy: -156.884 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1774.331202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.331202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.884859 (E_RNA) where: Base-Base interactions energy: -1264.138 where: short stacking energy: -500.598 Base-Backbone interact. energy: -0.117 local terms energy: -511.630026 where: bonds (distance) C4'-P energy: -97.703 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -103.324 flat angles P-C4'-P energy: -73.875 tors. eta vs tors. theta energy: -155.353 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1724.156665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.156665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.335168 (E_RNA) where: Base-Base interactions energy: -1234.670 where: short stacking energy: -483.273 Base-Backbone interact. energy: -0.903 local terms energy: -489.762173 where: bonds (distance) C4'-P energy: -82.781 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -73.671 tors. eta vs tors. theta energy: -156.329 Dist. restrs. and SS energy: 1.179 (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: 118 Temperature: 1.250000 Total energy: -1692.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.788055 (E_RNA) where: Base-Base interactions energy: -1223.911 where: short stacking energy: -480.947 Base-Backbone interact. energy: 1.216 local terms energy: -472.092664 where: bonds (distance) C4'-P energy: -71.779 bonds (distance) P-C4' energy: -82.229 flat angles C4'-P-C4' energy: -96.483 flat angles P-C4'-P energy: -74.493 tors. eta vs tors. theta energy: -147.109 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1668.691578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.691578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.334987 (E_RNA) where: Base-Base interactions energy: -1220.103 where: short stacking energy: -478.814 Base-Backbone interact. energy: -0.152 local terms energy: -450.080264 where: bonds (distance) C4'-P energy: -72.942 bonds (distance) P-C4' energy: -83.674 flat angles C4'-P-C4' energy: -95.028 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -151.549 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1646.237514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.237514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.327436 (E_RNA) where: Base-Base interactions energy: -1190.066 where: short stacking energy: -474.801 Base-Backbone interact. energy: 2.937 local terms energy: -462.197763 where: bonds (distance) C4'-P energy: -73.598 bonds (distance) P-C4' energy: -79.348 flat angles C4'-P-C4' energy: -104.256 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -146.744 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1945.823927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.823927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.631794 (E_RNA) where: Base-Base interactions energy: -1377.860 where: short stacking energy: -553.132 Base-Backbone interact. energy: -0.705 local terms energy: -568.066965 where: bonds (distance) C4'-P energy: -105.535 bonds (distance) P-C4' energy: -91.030 flat angles C4'-P-C4' energy: -113.890 flat angles P-C4'-P energy: -88.138 tors. eta vs tors. theta energy: -169.475 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1908.088572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.088572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.073706 (E_RNA) where: Base-Base interactions energy: -1372.689 where: short stacking energy: -548.046 Base-Backbone interact. energy: 0.071 local terms energy: -536.454866 where: bonds (distance) C4'-P energy: -94.993 bonds (distance) P-C4' energy: -89.519 flat angles C4'-P-C4' energy: -112.940 flat angles P-C4'-P energy: -73.711 tors. eta vs tors. theta energy: -165.291 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1878.350718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.350718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.081821 (E_RNA) where: Base-Base interactions energy: -1320.549 where: short stacking energy: -526.103 Base-Backbone interact. energy: -0.252 local terms energy: -558.281215 where: bonds (distance) C4'-P energy: -99.263 bonds (distance) P-C4' energy: -98.581 flat angles C4'-P-C4' energy: -105.081 flat angles P-C4'-P energy: -86.784 tors. eta vs tors. theta energy: -168.573 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1822.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.200716 (E_RNA) where: Base-Base interactions energy: -1290.688 where: short stacking energy: -525.429 Base-Backbone interact. energy: -1.353 local terms energy: -532.159796 where: bonds (distance) C4'-P energy: -95.183 bonds (distance) P-C4' energy: -97.826 flat angles C4'-P-C4' energy: -104.269 flat angles P-C4'-P energy: -76.734 tors. eta vs tors. theta energy: -158.148 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1780.225791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.225791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.544286 (E_RNA) where: Base-Base interactions energy: -1275.814 where: short stacking energy: -516.725 Base-Backbone interact. energy: -0.216 local terms energy: -505.515154 where: bonds (distance) C4'-P energy: -74.308 bonds (distance) P-C4' energy: -81.684 flat angles C4'-P-C4' energy: -99.448 flat angles P-C4'-P energy: -83.913 tors. eta vs tors. theta energy: -166.162 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1757.352819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.352819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.996882 (E_RNA) where: Base-Base interactions energy: -1257.637 where: short stacking energy: -510.679 Base-Backbone interact. energy: -0.686 local terms energy: -500.673942 where: bonds (distance) C4'-P energy: -95.295 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -104.566 flat angles P-C4'-P energy: -76.128 tors. eta vs tors. theta energy: -158.046 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1748.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.889156 (E_RNA) where: Base-Base interactions energy: -1240.505 where: short stacking energy: -493.678 Base-Backbone interact. energy: -0.139 local terms energy: -511.245885 where: bonds (distance) C4'-P energy: -77.108 bonds (distance) P-C4' energy: -92.081 flat angles C4'-P-C4' energy: -108.890 flat angles P-C4'-P energy: -68.826 tors. eta vs tors. theta energy: -164.343 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1680.022838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.022838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.747045 (E_RNA) where: Base-Base interactions energy: -1197.657 where: short stacking energy: -466.384 Base-Backbone interact. energy: 2.772 local terms energy: -486.861876 where: bonds (distance) C4'-P energy: -89.633 bonds (distance) P-C4' energy: -91.002 flat angles C4'-P-C4' energy: -98.716 flat angles P-C4'-P energy: -71.560 tors. eta vs tors. theta energy: -135.951 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1698.242016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.242016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.524907 (E_RNA) where: Base-Base interactions energy: -1239.862 where: short stacking energy: -489.278 Base-Backbone interact. energy: -0.349 local terms energy: -459.314284 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -99.387 flat angles P-C4'-P energy: -67.252 tors. eta vs tors. theta energy: -152.433 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1626.110508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.110508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.769556 (E_RNA) where: Base-Base interactions energy: -1195.379 where: short stacking energy: -465.111 Base-Backbone interact. energy: -1.202 local terms energy: -432.188271 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -70.170 flat angles C4'-P-C4' energy: -90.687 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -144.672 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1943.049123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.049123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.637608 (E_RNA) where: Base-Base interactions energy: -1393.621 where: short stacking energy: -555.760 Base-Backbone interact. energy: -1.293 local terms energy: -548.723522 where: bonds (distance) C4'-P energy: -98.432 bonds (distance) P-C4' energy: -90.566 flat angles C4'-P-C4' energy: -111.174 flat angles P-C4'-P energy: -81.892 tors. eta vs tors. theta energy: -166.659 Dist. restrs. and SS energy: 0.588 (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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1910.071783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.071783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.437336 (E_RNA) where: Base-Base interactions energy: -1362.356 where: short stacking energy: -566.299 Base-Backbone interact. energy: 0.895 local terms energy: -549.976661 where: bonds (distance) C4'-P energy: -98.660 bonds (distance) P-C4' energy: -90.480 flat angles C4'-P-C4' energy: -115.392 flat angles P-C4'-P energy: -79.344 tors. eta vs tors. theta energy: -166.100 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1886.503800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.503800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.254405 (E_RNA) where: Base-Base interactions energy: -1337.724 where: short stacking energy: -529.076 Base-Backbone interact. energy: 0.396 local terms energy: -549.926663 where: bonds (distance) C4'-P energy: -90.779 bonds (distance) P-C4' energy: -107.247 flat angles C4'-P-C4' energy: -114.872 flat angles P-C4'-P energy: -83.060 tors. eta vs tors. theta energy: -153.969 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1832.943888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.943888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.112970 (E_RNA) where: Base-Base interactions energy: -1330.162 where: short stacking energy: -543.517 Base-Backbone interact. energy: -0.768 local terms energy: -504.182785 where: bonds (distance) C4'-P energy: -75.468 bonds (distance) P-C4' energy: -84.140 flat angles C4'-P-C4' energy: -98.850 flat angles P-C4'-P energy: -80.458 tors. eta vs tors. theta energy: -165.266 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1816.491252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.491252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.422720 (E_RNA) where: Base-Base interactions energy: -1301.783 where: short stacking energy: -526.956 Base-Backbone interact. energy: -0.972 local terms energy: -515.668261 where: bonds (distance) C4'-P energy: -96.672 bonds (distance) P-C4' energy: -89.261 flat angles C4'-P-C4' energy: -101.132 flat angles P-C4'-P energy: -65.565 tors. eta vs tors. theta energy: -163.039 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1770.989320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.989320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.649828 (E_RNA) where: Base-Base interactions energy: -1262.417 where: short stacking energy: -497.686 Base-Backbone interact. energy: -0.672 local terms energy: -509.561183 where: bonds (distance) C4'-P energy: -99.928 bonds (distance) P-C4' energy: -90.089 flat angles C4'-P-C4' energy: -101.836 flat angles P-C4'-P energy: -64.503 tors. eta vs tors. theta energy: -153.206 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1731.041316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.041316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.124755 (E_RNA) where: Base-Base interactions energy: -1233.566 where: short stacking energy: -501.459 Base-Backbone interact. energy: -0.034 local terms energy: -499.524699 where: bonds (distance) C4'-P energy: -82.670 bonds (distance) P-C4' energy: -99.052 flat angles C4'-P-C4' energy: -95.016 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -164.406 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1727.940567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.940567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.645287 (E_RNA) where: Base-Base interactions energy: -1244.802 where: short stacking energy: -485.475 Base-Backbone interact. energy: -0.673 local terms energy: -484.170916 where: bonds (distance) C4'-P energy: -71.046 bonds (distance) P-C4' energy: -84.584 flat angles C4'-P-C4' energy: -105.766 flat angles P-C4'-P energy: -72.064 tors. eta vs tors. theta energy: -150.711 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1669.146343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.655472 (E_RNA) where: Base-Base interactions energy: -1214.363 where: short stacking energy: -481.810 Base-Backbone interact. energy: -0.268 local terms energy: -456.024461 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -83.516 flat angles C4'-P-C4' energy: -92.383 flat angles P-C4'-P energy: -67.099 tors. eta vs tors. theta energy: -155.159 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1618.119404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.119404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.591682 (E_RNA) where: Base-Base interactions energy: -1190.807 where: short stacking energy: -455.270 Base-Backbone interact. energy: 3.202 local terms energy: -432.986094 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -81.342 flat angles C4'-P-C4' energy: -83.475 flat angles P-C4'-P energy: -58.378 tors. eta vs tors. theta energy: -151.551 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1965.656043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.656043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.651733 (E_RNA) where: Base-Base interactions energy: -1400.009 where: short stacking energy: -570.044 Base-Backbone interact. energy: -2.438 local terms energy: -564.204578 where: bonds (distance) C4'-P energy: -94.590 bonds (distance) P-C4' energy: -97.746 flat angles C4'-P-C4' energy: -117.709 flat angles P-C4'-P energy: -83.451 tors. eta vs tors. theta energy: -170.709 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: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1911.885240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.885240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.802402 (E_RNA) where: Base-Base interactions energy: -1364.590 where: short stacking energy: -547.289 Base-Backbone interact. energy: 2.932 local terms energy: -551.144297 where: bonds (distance) C4'-P energy: -96.773 bonds (distance) P-C4' energy: -90.469 flat angles C4'-P-C4' energy: -108.250 flat angles P-C4'-P energy: -89.562 tors. eta vs tors. theta energy: -166.090 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1877.127587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.127587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.139442 (E_RNA) where: Base-Base interactions energy: -1346.594 where: short stacking energy: -553.265 Base-Backbone interact. energy: -0.830 local terms energy: -530.715316 where: bonds (distance) C4'-P energy: -82.629 bonds (distance) P-C4' energy: -93.207 flat angles C4'-P-C4' energy: -117.104 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -165.300 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1831.500273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.500273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.559246 (E_RNA) where: Base-Base interactions energy: -1305.359 where: short stacking energy: -532.783 Base-Backbone interact. energy: -0.148 local terms energy: -527.052180 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -93.077 flat angles C4'-P-C4' energy: -115.604 flat angles P-C4'-P energy: -80.503 tors. eta vs tors. theta energy: -163.530 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1787.364341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.707349 (E_RNA) where: Base-Base interactions energy: -1278.789 where: short stacking energy: -518.399 Base-Backbone interact. energy: 2.281 local terms energy: -512.199688 where: bonds (distance) C4'-P energy: -90.385 bonds (distance) P-C4' energy: -78.660 flat angles C4'-P-C4' energy: -108.753 flat angles P-C4'-P energy: -79.073 tors. eta vs tors. theta energy: -155.330 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1777.606963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.606963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.026518 (E_RNA) where: Base-Base interactions energy: -1300.494 where: short stacking energy: -515.299 Base-Backbone interact. energy: -0.370 local terms energy: -478.162368 where: bonds (distance) C4'-P energy: -75.950 bonds (distance) P-C4' energy: -76.819 flat angles C4'-P-C4' energy: -99.096 flat angles P-C4'-P energy: -69.269 tors. eta vs tors. theta energy: -157.028 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1749.442607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.442607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.730642 (E_RNA) where: Base-Base interactions energy: -1266.450 where: short stacking energy: -526.830 Base-Backbone interact. energy: -0.073 local terms energy: -484.208107 where: bonds (distance) C4'-P energy: -80.552 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -98.708 flat angles P-C4'-P energy: -76.118 tors. eta vs tors. theta energy: -164.510 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1720.486894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.486894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.744039 (E_RNA) where: Base-Base interactions energy: -1234.279 where: short stacking energy: -496.493 Base-Backbone interact. energy: 1.177 local terms energy: -488.641664 where: bonds (distance) C4'-P energy: -76.489 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -102.338 flat angles P-C4'-P energy: -78.265 tors. eta vs tors. theta energy: -157.851 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1656.520153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.520153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.426358 (E_RNA) where: Base-Base interactions energy: -1207.565 where: short stacking energy: -472.538 Base-Backbone interact. energy: 1.142 local terms energy: -452.003378 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -73.843 flat angles C4'-P-C4' energy: -103.702 flat angles P-C4'-P energy: -59.684 tors. eta vs tors. theta energy: -143.561 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1616.331381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.331381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.401186 (E_RNA) where: Base-Base interactions energy: -1187.815 where: short stacking energy: -463.698 Base-Backbone interact. energy: -0.995 local terms energy: -430.591178 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -86.966 flat angles P-C4'-P energy: -74.064 tors. eta vs tors. theta energy: -145.599 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1941.159643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.159643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.605612 (E_RNA) where: Base-Base interactions energy: -1388.793 where: short stacking energy: -554.224 Base-Backbone interact. energy: -1.992 local terms energy: -551.821141 where: bonds (distance) C4'-P energy: -95.603 bonds (distance) P-C4' energy: -89.593 flat angles C4'-P-C4' energy: -115.265 flat angles P-C4'-P energy: -77.252 tors. eta vs tors. theta energy: -174.109 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1909.526695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.526695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.767862 (E_RNA) where: Base-Base interactions energy: -1368.124 where: short stacking energy: -553.956 Base-Backbone interact. energy: -1.444 local terms energy: -541.199745 where: bonds (distance) C4'-P energy: -81.580 bonds (distance) P-C4' energy: -92.971 flat angles C4'-P-C4' energy: -113.338 flat angles P-C4'-P energy: -78.742 tors. eta vs tors. theta energy: -174.568 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1871.939739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.939739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.983427 (E_RNA) where: Base-Base interactions energy: -1351.713 where: short stacking energy: -559.624 Base-Backbone interact. energy: -0.986 local terms energy: -520.284433 where: bonds (distance) C4'-P energy: -83.803 bonds (distance) P-C4' energy: -79.702 flat angles C4'-P-C4' energy: -112.689 flat angles P-C4'-P energy: -77.479 tors. eta vs tors. theta energy: -166.611 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: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1833.220490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.220490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.017242 (E_RNA) where: Base-Base interactions energy: -1321.800 where: short stacking energy: -516.800 Base-Backbone interact. energy: -0.657 local terms energy: -511.560939 where: bonds (distance) C4'-P energy: -86.852 bonds (distance) P-C4' energy: -82.163 flat angles C4'-P-C4' energy: -114.138 flat angles P-C4'-P energy: -70.990 tors. eta vs tors. theta energy: -157.419 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1813.455710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.455710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.086283 (E_RNA) where: Base-Base interactions energy: -1297.421 where: short stacking energy: -516.183 Base-Backbone interact. energy: -1.100 local terms energy: -516.565658 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -77.058 flat angles C4'-P-C4' energy: -112.600 flat angles P-C4'-P energy: -84.172 tors. eta vs tors. theta energy: -168.864 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1759.999772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.999772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.948759 (E_RNA) where: Base-Base interactions energy: -1262.175 where: short stacking energy: -492.858 Base-Backbone interact. energy: -1.307 local terms energy: -497.466332 where: bonds (distance) C4'-P energy: -76.978 bonds (distance) P-C4' energy: -93.336 flat angles C4'-P-C4' energy: -103.260 flat angles P-C4'-P energy: -74.121 tors. eta vs tors. theta energy: -149.771 Dist. restrs. and SS energy: 0.949 (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: 122 Temperature: 1.200000 Total energy: -1727.642447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.642447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.605357 (E_RNA) where: Base-Base interactions energy: -1248.106 where: short stacking energy: -494.161 Base-Backbone interact. energy: 1.407 local terms energy: -481.906078 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -82.611 flat angles C4'-P-C4' energy: -94.172 flat angles P-C4'-P energy: -71.887 tors. eta vs tors. theta energy: -156.634 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1729.647270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.647270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.256507 (E_RNA) where: Base-Base interactions energy: -1234.425 where: short stacking energy: -502.151 Base-Backbone interact. energy: -0.319 local terms energy: -496.512702 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -89.186 flat angles C4'-P-C4' energy: -106.286 flat angles P-C4'-P energy: -63.898 tors. eta vs tors. theta energy: -160.218 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1652.313007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.313007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.705606 (E_RNA) where: Base-Base interactions energy: -1209.608 where: short stacking energy: -474.154 Base-Backbone interact. energy: -1.261 local terms energy: -443.836525 where: bonds (distance) C4'-P energy: -72.469 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -92.831 flat angles P-C4'-P energy: -64.259 tors. eta vs tors. theta energy: -144.594 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1618.528598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.528598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.263092 (E_RNA) where: Base-Base interactions energy: -1176.999 where: short stacking energy: -458.177 Base-Backbone interact. energy: 2.003 local terms energy: -445.266387 where: bonds (distance) C4'-P energy: -87.428 bonds (distance) P-C4' energy: -78.522 flat angles C4'-P-C4' energy: -88.971 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -142.775 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1946.084869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.084869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.055849 (E_RNA) where: Base-Base interactions energy: -1393.305 where: short stacking energy: -568.324 Base-Backbone interact. energy: -0.895 local terms energy: -552.855598 where: bonds (distance) C4'-P energy: -92.218 bonds (distance) P-C4' energy: -90.692 flat angles C4'-P-C4' energy: -120.864 flat angles P-C4'-P energy: -77.373 tors. eta vs tors. theta energy: -171.709 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1904.421786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.421786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.286569 (E_RNA) where: Base-Base interactions energy: -1365.516 where: short stacking energy: -543.564 Base-Backbone interact. energy: 1.553 local terms energy: -541.323519 where: bonds (distance) C4'-P energy: -93.861 bonds (distance) P-C4' energy: -87.081 flat angles C4'-P-C4' energy: -119.258 flat angles P-C4'-P energy: -77.616 tors. eta vs tors. theta energy: -163.508 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1873.198758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.198758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.712795 (E_RNA) where: Base-Base interactions energy: -1341.892 where: short stacking energy: -547.592 Base-Backbone interact. energy: -0.112 local terms energy: -532.709402 where: bonds (distance) C4'-P energy: -84.732 bonds (distance) P-C4' energy: -87.037 flat angles C4'-P-C4' energy: -109.219 flat angles P-C4'-P energy: -90.486 tors. eta vs tors. theta energy: -161.235 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1848.815747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.815747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.133632 (E_RNA) where: Base-Base interactions energy: -1312.589 where: short stacking energy: -523.333 Base-Backbone interact. energy: -0.505 local terms energy: -537.039751 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -107.028 flat angles C4'-P-C4' energy: -107.812 flat angles P-C4'-P energy: -70.031 tors. eta vs tors. theta energy: -165.728 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1824.796872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.796872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.029586 (E_RNA) where: Base-Base interactions energy: -1308.701 where: short stacking energy: -525.460 Base-Backbone interact. energy: -1.681 local terms energy: -515.646703 where: bonds (distance) C4'-P energy: -92.744 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -116.669 flat angles P-C4'-P energy: -73.732 tors. eta vs tors. theta energy: -163.248 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1740.193328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.193328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.818056 (E_RNA) where: Base-Base interactions energy: -1254.143 where: short stacking energy: -493.261 Base-Backbone interact. energy: 0.063 local terms energy: -487.738513 where: bonds (distance) C4'-P energy: -84.846 bonds (distance) P-C4' energy: -67.925 flat angles C4'-P-C4' energy: -110.578 flat angles P-C4'-P energy: -68.270 tors. eta vs tors. theta energy: -156.119 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1730.949308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.949308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.280325 (E_RNA) where: Base-Base interactions energy: -1236.625 where: short stacking energy: -486.866 Base-Backbone interact. energy: -0.765 local terms energy: -494.890329 where: bonds (distance) C4'-P energy: -91.821 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -97.883 flat angles P-C4'-P energy: -71.013 tors. eta vs tors. theta energy: -157.634 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1699.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.892049 (E_RNA) where: Base-Base interactions energy: -1230.060 where: short stacking energy: -496.440 Base-Backbone interact. energy: 1.556 local terms energy: -472.387704 where: bonds (distance) C4'-P energy: -77.216 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -103.561 flat angles P-C4'-P energy: -69.299 tors. eta vs tors. theta energy: -142.868 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1666.328680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.328680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.566478 (E_RNA) where: Base-Base interactions energy: -1209.803 where: short stacking energy: -482.757 Base-Backbone interact. energy: -0.254 local terms energy: -458.510093 where: bonds (distance) C4'-P energy: -84.794 bonds (distance) P-C4' energy: -62.487 flat angles C4'-P-C4' energy: -110.817 flat angles P-C4'-P energy: -61.165 tors. eta vs tors. theta energy: -139.247 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1604.099199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.099199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.673029 (E_RNA) where: Base-Base interactions energy: -1181.876 where: short stacking energy: -470.407 Base-Backbone interact. energy: 0.188 local terms energy: -424.985631 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -75.473 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -140.128 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1957.173002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.173002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.958694 (E_RNA) where: Base-Base interactions energy: -1390.999 where: short stacking energy: -554.646 Base-Backbone interact. energy: -2.142 local terms energy: -564.817938 where: bonds (distance) C4'-P energy: -95.608 bonds (distance) P-C4' energy: -98.612 flat angles C4'-P-C4' energy: -120.262 flat angles P-C4'-P energy: -77.500 tors. eta vs tors. theta energy: -172.837 Dist. restrs. and SS energy: 0.786 (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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1917.759231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.759231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.380517 (E_RNA) where: Base-Base interactions energy: -1364.352 where: short stacking energy: -558.790 Base-Backbone interact. energy: -1.171 local terms energy: -552.858098 where: bonds (distance) C4'-P energy: -105.129 bonds (distance) P-C4' energy: -94.371 flat angles C4'-P-C4' energy: -121.425 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -166.706 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1861.862365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.862365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.921578 (E_RNA) where: Base-Base interactions energy: -1313.687 where: short stacking energy: -548.504 Base-Backbone interact. energy: 0.405 local terms energy: -549.639401 where: bonds (distance) C4'-P energy: -96.330 bonds (distance) P-C4' energy: -95.613 flat angles C4'-P-C4' energy: -106.825 flat angles P-C4'-P energy: -76.970 tors. eta vs tors. theta energy: -173.901 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1842.819722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.819722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.960926 (E_RNA) where: Base-Base interactions energy: -1320.663 where: short stacking energy: -541.389 Base-Backbone interact. energy: -0.245 local terms energy: -523.052489 where: bonds (distance) C4'-P energy: -96.029 bonds (distance) P-C4' energy: -79.839 flat angles C4'-P-C4' energy: -102.073 flat angles P-C4'-P energy: -79.165 tors. eta vs tors. theta energy: -165.946 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1839.346515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.346515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.420896 (E_RNA) where: Base-Base interactions energy: -1321.484 where: short stacking energy: -513.792 Base-Backbone interact. energy: -0.941 local terms energy: -517.995637 where: bonds (distance) C4'-P energy: -87.547 bonds (distance) P-C4' energy: -92.015 flat angles C4'-P-C4' energy: -102.588 flat angles P-C4'-P energy: -77.836 tors. eta vs tors. theta energy: -158.010 Dist. restrs. and SS energy: 1.074 (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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1782.073433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.073433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.886327 (E_RNA) where: Base-Base interactions energy: -1280.957 where: short stacking energy: -537.292 Base-Backbone interact. energy: -0.357 local terms energy: -502.572361 where: bonds (distance) C4'-P energy: -75.302 bonds (distance) P-C4' energy: -86.170 flat angles C4'-P-C4' energy: -104.212 flat angles P-C4'-P energy: -72.339 tors. eta vs tors. theta energy: -164.549 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1737.636818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.636818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.550264 (E_RNA) where: Base-Base interactions energy: -1251.577 where: short stacking energy: -501.966 Base-Backbone interact. energy: -0.997 local terms energy: -486.976213 where: bonds (distance) C4'-P energy: -97.755 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -91.148 flat angles P-C4'-P energy: -70.553 tors. eta vs tors. theta energy: -155.725 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1710.694579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.694579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.792109 (E_RNA) where: Base-Base interactions energy: -1232.245 where: short stacking energy: -485.543 Base-Backbone interact. energy: -0.390 local terms energy: -480.156952 where: bonds (distance) C4'-P energy: -77.991 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -100.716 flat angles P-C4'-P energy: -72.599 tors. eta vs tors. theta energy: -155.843 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1664.902837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.902837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.187980 (E_RNA) where: Base-Base interactions energy: -1201.072 where: short stacking energy: -469.436 Base-Backbone interact. energy: -0.638 local terms energy: -465.477542 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -83.000 flat angles C4'-P-C4' energy: -96.981 flat angles P-C4'-P energy: -65.172 tors. eta vs tors. theta energy: -148.731 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1639.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.307389 (E_RNA) where: Base-Base interactions energy: -1213.525 where: short stacking energy: -474.750 Base-Backbone interact. energy: 0.230 local terms energy: -429.013182 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -92.800 flat angles P-C4'-P energy: -71.939 tors. eta vs tors. theta energy: -149.457 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1964.260475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.260475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.047014 (E_RNA) where: Base-Base interactions energy: -1406.253 where: short stacking energy: -573.316 Base-Backbone interact. energy: -0.160 local terms energy: -558.634687 where: bonds (distance) C4'-P energy: -93.397 bonds (distance) P-C4' energy: -105.376 flat angles C4'-P-C4' energy: -106.803 flat angles P-C4'-P energy: -82.307 tors. eta vs tors. theta energy: -170.751 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1936.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.472211 (E_RNA) where: Base-Base interactions energy: -1371.334 where: short stacking energy: -552.631 Base-Backbone interact. energy: -0.972 local terms energy: -565.166592 where: bonds (distance) C4'-P energy: -95.564 bonds (distance) P-C4' energy: -109.387 flat angles C4'-P-C4' energy: -113.290 flat angles P-C4'-P energy: -75.794 tors. eta vs tors. theta energy: -171.131 Dist. restrs. and SS energy: 1.019 (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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1853.596075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.596075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.113298 (E_RNA) where: Base-Base interactions energy: -1317.340 where: short stacking energy: -530.612 Base-Backbone interact. energy: -0.177 local terms energy: -537.596233 where: bonds (distance) C4'-P energy: -95.257 bonds (distance) P-C4' energy: -96.301 flat angles C4'-P-C4' energy: -98.399 flat angles P-C4'-P energy: -78.403 tors. eta vs tors. theta energy: -169.236 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1830.125469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.125469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.911086 (E_RNA) where: Base-Base interactions energy: -1328.958 where: short stacking energy: -519.138 Base-Backbone interact. energy: -1.736 local terms energy: -500.216897 where: bonds (distance) C4'-P energy: -82.773 bonds (distance) P-C4' energy: -81.138 flat angles C4'-P-C4' energy: -106.871 flat angles P-C4'-P energy: -73.333 tors. eta vs tors. theta energy: -156.101 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1815.788169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.788169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.928383 (E_RNA) where: Base-Base interactions energy: -1300.972 where: short stacking energy: -528.698 Base-Backbone interact. energy: -0.896 local terms energy: -515.061040 where: bonds (distance) C4'-P energy: -96.496 bonds (distance) P-C4' energy: -97.278 flat angles C4'-P-C4' energy: -105.604 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -150.445 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1757.268893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.268893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.063518 (E_RNA) where: Base-Base interactions energy: -1273.181 where: short stacking energy: -503.710 Base-Backbone interact. energy: 0.961 local terms energy: -486.843127 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -82.201 flat angles C4'-P-C4' energy: -107.215 flat angles P-C4'-P energy: -70.854 tors. eta vs tors. theta energy: -151.786 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1759.359151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.359151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.661293 (E_RNA) where: Base-Base interactions energy: -1270.384 where: short stacking energy: -515.022 Base-Backbone interact. energy: 1.923 local terms energy: -492.200962 where: bonds (distance) C4'-P energy: -83.040 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -108.808 flat angles P-C4'-P energy: -70.494 tors. eta vs tors. theta energy: -153.366 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1726.582492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.582492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.872577 (E_RNA) where: Base-Base interactions energy: -1263.799 where: short stacking energy: -503.020 Base-Backbone interact. energy: 1.380 local terms energy: -465.454324 where: bonds (distance) C4'-P energy: -82.180 bonds (distance) P-C4' energy: -72.937 flat angles C4'-P-C4' energy: -88.723 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -165.862 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1678.543873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.543873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.680132 (E_RNA) where: Base-Base interactions energy: -1208.382 where: short stacking energy: -482.917 Base-Backbone interact. energy: -1.677 local terms energy: -469.620737 where: bonds (distance) C4'-P energy: -76.406 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -98.867 flat angles P-C4'-P energy: -67.785 tors. eta vs tors. theta energy: -150.995 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1623.509794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.509794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.566009 (E_RNA) where: Base-Base interactions energy: -1198.247 where: short stacking energy: -468.370 Base-Backbone interact. energy: 3.211 local terms energy: -431.529682 where: bonds (distance) C4'-P energy: -75.205 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -89.910 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -142.112 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1947.229462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.229462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.504668 (E_RNA) where: Base-Base interactions energy: -1380.268 where: short stacking energy: -541.453 Base-Backbone interact. energy: -1.708 local terms energy: -566.529506 where: bonds (distance) C4'-P energy: -104.912 bonds (distance) P-C4' energy: -88.199 flat angles C4'-P-C4' energy: -117.579 flat angles P-C4'-P energy: -95.066 tors. eta vs tors. theta energy: -160.774 Dist. restrs. and SS energy: 1.275 (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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1945.453898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.453898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.983732 (E_RNA) where: Base-Base interactions energy: -1382.087 where: short stacking energy: -557.036 Base-Backbone interact. energy: -0.063 local terms energy: -564.833564 where: bonds (distance) C4'-P energy: -91.628 bonds (distance) P-C4' energy: -101.721 flat angles C4'-P-C4' energy: -119.017 flat angles P-C4'-P energy: -81.907 tors. eta vs tors. theta energy: -170.561 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1853.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.668131 (E_RNA) where: Base-Base interactions energy: -1314.858 where: short stacking energy: -525.867 Base-Backbone interact. energy: -0.560 local terms energy: -539.250312 where: bonds (distance) C4'-P energy: -83.939 bonds (distance) P-C4' energy: -103.327 flat angles C4'-P-C4' energy: -111.094 flat angles P-C4'-P energy: -75.811 tors. eta vs tors. theta energy: -165.080 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1828.701360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.701360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.803126 (E_RNA) where: Base-Base interactions energy: -1312.117 where: short stacking energy: -515.837 Base-Backbone interact. energy: 1.380 local terms energy: -519.066716 where: bonds (distance) C4'-P energy: -92.134 bonds (distance) P-C4' energy: -88.053 flat angles C4'-P-C4' energy: -107.527 flat angles P-C4'-P energy: -73.011 tors. eta vs tors. theta energy: -158.342 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1809.955432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.955432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.292383 (E_RNA) where: Base-Base interactions energy: -1302.609 where: short stacking energy: -517.520 Base-Backbone interact. energy: 0.806 local terms energy: -509.489520 where: bonds (distance) C4'-P energy: -86.869 bonds (distance) P-C4' energy: -87.598 flat angles C4'-P-C4' energy: -107.398 flat angles P-C4'-P energy: -73.941 tors. eta vs tors. theta energy: -153.683 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1756.648165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.648165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.912298 (E_RNA) where: Base-Base interactions energy: -1273.357 where: short stacking energy: -500.463 Base-Backbone interact. energy: -0.436 local terms energy: -484.119341 where: bonds (distance) C4'-P energy: -74.189 bonds (distance) P-C4' energy: -88.374 flat angles C4'-P-C4' energy: -100.703 flat angles P-C4'-P energy: -68.183 tors. eta vs tors. theta energy: -152.672 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1721.131812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.131812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.433652 (E_RNA) where: Base-Base interactions energy: -1241.350 where: short stacking energy: -484.914 Base-Backbone interact. energy: -0.095 local terms energy: -480.989461 where: bonds (distance) C4'-P energy: -83.742 bonds (distance) P-C4' energy: -88.025 flat angles C4'-P-C4' energy: -101.646 flat angles P-C4'-P energy: -61.829 tors. eta vs tors. theta energy: -145.748 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1684.945583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.945583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.220150 (E_RNA) where: Base-Base interactions energy: -1190.991 where: short stacking energy: -467.365 Base-Backbone interact. energy: 1.545 local terms energy: -497.774033 where: bonds (distance) C4'-P energy: -79.283 bonds (distance) P-C4' energy: -94.824 flat angles C4'-P-C4' energy: -101.704 flat angles P-C4'-P energy: -66.200 tors. eta vs tors. theta energy: -155.762 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1673.708574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.708574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.021944 (E_RNA) where: Base-Base interactions energy: -1223.138 where: short stacking energy: -491.800 Base-Backbone interact. energy: -1.033 local terms energy: -451.850759 where: bonds (distance) C4'-P energy: -76.657 bonds (distance) P-C4' energy: -75.317 flat angles C4'-P-C4' energy: -93.268 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -144.517 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1656.538007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.538007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.779392 (E_RNA) where: Base-Base interactions energy: -1203.460 where: short stacking energy: -479.290 Base-Backbone interact. energy: 2.406 local terms energy: -457.725441 where: bonds (distance) C4'-P energy: -70.266 bonds (distance) P-C4' energy: -80.605 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -69.338 tors. eta vs tors. theta energy: -145.879 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1935.102099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.102099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.696561 (E_RNA) where: Base-Base interactions energy: -1387.892 where: short stacking energy: -553.748 Base-Backbone interact. energy: 0.655 local terms energy: -548.460105 where: bonds (distance) C4'-P energy: -84.189 bonds (distance) P-C4' energy: -100.879 flat angles C4'-P-C4' energy: -113.432 flat angles P-C4'-P energy: -84.556 tors. eta vs tors. theta energy: -165.404 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1905.829140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.829140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.654931 (E_RNA) where: Base-Base interactions energy: -1365.041 where: short stacking energy: -549.456 Base-Backbone interact. energy: 0.610 local terms energy: -542.223362 where: bonds (distance) C4'-P energy: -91.691 bonds (distance) P-C4' energy: -90.577 flat angles C4'-P-C4' energy: -106.491 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: -169.331 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1865.512100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.512100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.319130 (E_RNA) where: Base-Base interactions energy: -1323.121 where: short stacking energy: -539.941 Base-Backbone interact. energy: -0.175 local terms energy: -543.022732 where: bonds (distance) C4'-P energy: -90.892 bonds (distance) P-C4' energy: -94.065 flat angles C4'-P-C4' energy: -113.060 flat angles P-C4'-P energy: -78.775 tors. eta vs tors. theta energy: -166.231 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1834.042452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.042452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.616083 (E_RNA) where: Base-Base interactions energy: -1301.297 where: short stacking energy: -513.384 Base-Backbone interact. energy: -0.660 local terms energy: -533.659190 where: bonds (distance) C4'-P energy: -93.756 bonds (distance) P-C4' energy: -89.085 flat angles C4'-P-C4' energy: -110.759 flat angles P-C4'-P energy: -82.766 tors. eta vs tors. theta energy: -157.293 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1812.074953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.074953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.113867 (E_RNA) where: Base-Base interactions energy: -1310.008 where: short stacking energy: -518.488 Base-Backbone interact. energy: -1.406 local terms energy: -501.699443 where: bonds (distance) C4'-P energy: -84.755 bonds (distance) P-C4' energy: -74.478 flat angles C4'-P-C4' energy: -114.979 flat angles P-C4'-P energy: -70.236 tors. eta vs tors. theta energy: -157.251 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1763.351003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.351003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.389964 (E_RNA) where: Base-Base interactions energy: -1275.023 where: short stacking energy: -512.689 Base-Backbone interact. energy: -1.802 local terms energy: -487.564812 where: bonds (distance) C4'-P energy: -77.180 bonds (distance) P-C4' energy: -94.500 flat angles C4'-P-C4' energy: -95.169 flat angles P-C4'-P energy: -60.835 tors. eta vs tors. theta energy: -159.880 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1729.845081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.845081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.339963 (E_RNA) where: Base-Base interactions energy: -1214.387 where: short stacking energy: -494.207 Base-Backbone interact. energy: 1.771 local terms energy: -519.723922 where: bonds (distance) C4'-P energy: -90.691 bonds (distance) P-C4' energy: -80.848 flat angles C4'-P-C4' energy: -113.577 flat angles P-C4'-P energy: -78.443 tors. eta vs tors. theta energy: -156.165 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1672.340840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.340840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.178899 (E_RNA) where: Base-Base interactions energy: -1215.483 where: short stacking energy: -478.859 Base-Backbone interact. energy: 2.036 local terms energy: -460.731320 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -73.224 flat angles C4'-P-C4' energy: -100.294 flat angles P-C4'-P energy: -70.152 tors. eta vs tors. theta energy: -146.579 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1652.558947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.558947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.455786 (E_RNA) where: Base-Base interactions energy: -1194.051 where: short stacking energy: -460.405 Base-Backbone interact. energy: -0.489 local terms energy: -459.915914 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -106.977 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -144.091 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1623.630201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.630201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.840144 (E_RNA) where: Base-Base interactions energy: -1171.674 where: short stacking energy: -448.530 Base-Backbone interact. energy: 3.845 local terms energy: -458.010394 where: bonds (distance) C4'-P energy: -81.631 bonds (distance) P-C4' energy: -70.792 flat angles C4'-P-C4' energy: -91.497 flat angles P-C4'-P energy: -70.341 tors. eta vs tors. theta energy: -143.750 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1971.929038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.929038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.668882 (E_RNA) where: Base-Base interactions energy: -1410.558 where: short stacking energy: -570.808 Base-Backbone interact. energy: -1.235 local terms energy: -560.876089 where: bonds (distance) C4'-P energy: -100.726 bonds (distance) P-C4' energy: -91.362 flat angles C4'-P-C4' energy: -116.226 flat angles P-C4'-P energy: -82.554 tors. eta vs tors. theta energy: -170.008 Dist. restrs. and SS energy: 0.740 (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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1914.012415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.012415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.106824 (E_RNA) where: Base-Base interactions energy: -1373.081 where: short stacking energy: -559.183 Base-Backbone interact. energy: -0.283 local terms energy: -541.743290 where: bonds (distance) C4'-P energy: -90.779 bonds (distance) P-C4' energy: -79.490 flat angles C4'-P-C4' energy: -116.338 flat angles P-C4'-P energy: -81.129 tors. eta vs tors. theta energy: -174.007 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1869.042104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.042104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.775592 (E_RNA) where: Base-Base interactions energy: -1326.437 where: short stacking energy: -542.509 Base-Backbone interact. energy: -0.172 local terms energy: -544.167144 where: bonds (distance) C4'-P energy: -87.217 bonds (distance) P-C4' energy: -101.271 flat angles C4'-P-C4' energy: -112.558 flat angles P-C4'-P energy: -76.336 tors. eta vs tors. theta energy: -166.785 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1834.277922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.277922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.794480 (E_RNA) where: Base-Base interactions energy: -1316.234 where: short stacking energy: -539.772 Base-Backbone interact. energy: -0.471 local terms energy: -519.089581 where: bonds (distance) C4'-P energy: -83.012 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -111.627 flat angles P-C4'-P energy: -71.365 tors. eta vs tors. theta energy: -162.130 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1784.512889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.512889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.735924 (E_RNA) where: Base-Base interactions energy: -1273.649 where: short stacking energy: -515.443 Base-Backbone interact. energy: -3.025 local terms energy: -509.062044 where: bonds (distance) C4'-P energy: -87.407 bonds (distance) P-C4' energy: -80.383 flat angles C4'-P-C4' energy: -109.275 flat angles P-C4'-P energy: -76.050 tors. eta vs tors. theta energy: -155.947 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1757.076362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.076362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.602950 (E_RNA) where: Base-Base interactions energy: -1255.457 where: short stacking energy: -501.604 Base-Backbone interact. energy: -0.846 local terms energy: -502.299402 where: bonds (distance) C4'-P energy: -82.674 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -102.336 flat angles P-C4'-P energy: -73.007 tors. eta vs tors. theta energy: -154.014 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1731.421769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.421769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.969587 (E_RNA) where: Base-Base interactions energy: -1239.395 where: short stacking energy: -491.086 Base-Backbone interact. energy: -1.805 local terms energy: -492.769550 where: bonds (distance) C4'-P energy: -86.299 bonds (distance) P-C4' energy: -84.369 flat angles C4'-P-C4' energy: -99.607 flat angles P-C4'-P energy: -71.925 tors. eta vs tors. theta energy: -150.570 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1690.710079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.710079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.485222 (E_RNA) where: Base-Base interactions energy: -1215.335 where: short stacking energy: -479.039 Base-Backbone interact. energy: -1.274 local terms energy: -475.876148 where: bonds (distance) C4'-P energy: -84.795 bonds (distance) P-C4' energy: -82.695 flat angles C4'-P-C4' energy: -91.668 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -145.990 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1664.455563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.455563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.350644 (E_RNA) where: Base-Base interactions energy: -1197.141 where: short stacking energy: -479.209 Base-Backbone interact. energy: 0.146 local terms energy: -469.356118 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -87.304 flat angles C4'-P-C4' energy: -93.604 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -157.143 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1632.385736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.385736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.720444 (E_RNA) where: Base-Base interactions energy: -1188.866 where: short stacking energy: -471.147 Base-Backbone interact. energy: -0.232 local terms energy: -444.622533 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -75.282 flat angles C4'-P-C4' energy: -108.519 flat angles P-C4'-P energy: -54.125 tors. eta vs tors. theta energy: -150.465 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1962.964609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.964609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.081148 (E_RNA) where: Base-Base interactions energy: -1394.779 where: short stacking energy: -557.385 Base-Backbone interact. energy: -1.347 local terms energy: -567.955603 where: bonds (distance) C4'-P energy: -97.004 bonds (distance) P-C4' energy: -111.473 flat angles C4'-P-C4' energy: -108.757 flat angles P-C4'-P energy: -83.172 tors. eta vs tors. theta energy: -167.550 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1883.954508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.954508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.815957 (E_RNA) where: Base-Base interactions energy: -1334.555 where: short stacking energy: -559.465 Base-Backbone interact. energy: -0.824 local terms energy: -549.437560 where: bonds (distance) C4'-P energy: -98.029 bonds (distance) P-C4' energy: -92.557 flat angles C4'-P-C4' energy: -109.646 flat angles P-C4'-P energy: -81.550 tors. eta vs tors. theta energy: -167.655 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1902.879313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.879313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.706548 (E_RNA) where: Base-Base interactions energy: -1357.492 where: short stacking energy: -548.268 Base-Backbone interact. energy: -1.196 local terms energy: -545.018504 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -105.660 flat angles C4'-P-C4' energy: -113.662 flat angles P-C4'-P energy: -82.899 tors. eta vs tors. theta energy: -168.153 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1835.600002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.600002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.377730 (E_RNA) where: Base-Base interactions energy: -1292.494 where: short stacking energy: -520.885 Base-Backbone interact. energy: -1.105 local terms energy: -542.778325 where: bonds (distance) C4'-P energy: -89.268 bonds (distance) P-C4' energy: -98.423 flat angles C4'-P-C4' energy: -109.813 flat angles P-C4'-P energy: -76.479 tors. eta vs tors. theta energy: -168.796 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1799.619738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.619738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.224892 (E_RNA) where: Base-Base interactions energy: -1272.706 where: short stacking energy: -495.094 Base-Backbone interact. energy: -1.146 local terms energy: -527.373216 where: bonds (distance) C4'-P energy: -87.572 bonds (distance) P-C4' energy: -97.705 flat angles C4'-P-C4' energy: -113.770 flat angles P-C4'-P energy: -74.957 tors. eta vs tors. theta energy: -153.369 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1773.042664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.042664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.075168 (E_RNA) where: Base-Base interactions energy: -1275.189 where: short stacking energy: -516.575 Base-Backbone interact. energy: -1.037 local terms energy: -498.849891 where: bonds (distance) C4'-P energy: -84.124 bonds (distance) P-C4' energy: -80.910 flat angles C4'-P-C4' energy: -108.866 flat angles P-C4'-P energy: -67.719 tors. eta vs tors. theta energy: -157.231 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1747.361698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.361698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.387497 (E_RNA) where: Base-Base interactions energy: -1244.623 where: short stacking energy: -498.865 Base-Backbone interact. energy: 0.581 local terms energy: -505.346033 where: bonds (distance) C4'-P energy: -89.835 bonds (distance) P-C4' energy: -89.061 flat angles C4'-P-C4' energy: -104.419 flat angles P-C4'-P energy: -67.007 tors. eta vs tors. theta energy: -155.024 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1719.525701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.525701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.059351 (E_RNA) where: Base-Base interactions energy: -1205.305 where: short stacking energy: -486.005 Base-Backbone interact. energy: -0.947 local terms energy: -514.807153 where: bonds (distance) C4'-P energy: -91.823 bonds (distance) P-C4' energy: -90.794 flat angles C4'-P-C4' energy: -105.083 flat angles P-C4'-P energy: -61.386 tors. eta vs tors. theta energy: -165.721 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1681.739879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.739879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.193988 (E_RNA) where: Base-Base interactions energy: -1196.180 where: short stacking energy: -454.689 Base-Backbone interact. energy: -0.146 local terms energy: -486.868173 where: bonds (distance) C4'-P energy: -96.932 bonds (distance) P-C4' energy: -83.857 flat angles C4'-P-C4' energy: -100.889 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -140.745 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1643.021436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.021436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.594159 (E_RNA) where: Base-Base interactions energy: -1159.085 where: short stacking energy: -452.342 Base-Backbone interact. energy: 0.492 local terms energy: -487.001337 where: bonds (distance) C4'-P energy: -88.227 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -110.673 flat angles P-C4'-P energy: -73.718 tors. eta vs tors. theta energy: -143.708 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1961.049062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.049062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.709430 (E_RNA) where: Base-Base interactions energy: -1394.585 where: short stacking energy: -567.977 Base-Backbone interact. energy: -1.280 local terms energy: -565.844143 where: bonds (distance) C4'-P energy: -101.558 bonds (distance) P-C4' energy: -87.861 flat angles C4'-P-C4' energy: -117.496 flat angles P-C4'-P energy: -85.061 tors. eta vs tors. theta energy: -173.868 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1913.470513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.470513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.345870 (E_RNA) where: Base-Base interactions energy: -1367.059 where: short stacking energy: -548.575 Base-Backbone interact. energy: -1.691 local terms energy: -545.596596 where: bonds (distance) C4'-P energy: -101.331 bonds (distance) P-C4' energy: -93.941 flat angles C4'-P-C4' energy: -104.313 flat angles P-C4'-P energy: -81.036 tors. eta vs tors. theta energy: -164.976 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1889.729712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.729712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.589784 (E_RNA) where: Base-Base interactions energy: -1355.718 where: short stacking energy: -553.772 Base-Backbone interact. energy: -0.745 local terms energy: -535.127106 where: bonds (distance) C4'-P energy: -80.880 bonds (distance) P-C4' energy: -97.867 flat angles C4'-P-C4' energy: -114.070 flat angles P-C4'-P energy: -74.172 tors. eta vs tors. theta energy: -168.138 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1847.278028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.278028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.515665 (E_RNA) where: Base-Base interactions energy: -1311.457 where: short stacking energy: -524.557 Base-Backbone interact. energy: -1.334 local terms energy: -535.724161 where: bonds (distance) C4'-P energy: -81.697 bonds (distance) P-C4' energy: -95.247 flat angles C4'-P-C4' energy: -107.531 flat angles P-C4'-P energy: -81.897 tors. eta vs tors. theta energy: -169.353 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1789.022286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.022286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.232356 (E_RNA) where: Base-Base interactions energy: -1284.006 where: short stacking energy: -511.167 Base-Backbone interact. energy: -1.920 local terms energy: -504.306525 where: bonds (distance) C4'-P energy: -84.331 bonds (distance) P-C4' energy: -80.175 flat angles C4'-P-C4' energy: -109.709 flat angles P-C4'-P energy: -80.223 tors. eta vs tors. theta energy: -149.869 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1782.657772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.657772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.771804 (E_RNA) where: Base-Base interactions energy: -1257.604 where: short stacking energy: -499.704 Base-Backbone interact. energy: -0.494 local terms energy: -525.673406 where: bonds (distance) C4'-P energy: -88.202 bonds (distance) P-C4' energy: -81.335 flat angles C4'-P-C4' energy: -117.514 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -158.605 Dist. restrs. and SS energy: 1.114 (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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1716.158327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.158327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.005427 (E_RNA) where: Base-Base interactions energy: -1228.317 where: short stacking energy: -486.730 Base-Backbone interact. energy: -0.663 local terms energy: -489.025174 where: bonds (distance) C4'-P energy: -80.705 bonds (distance) P-C4' energy: -80.422 flat angles C4'-P-C4' energy: -98.787 flat angles P-C4'-P energy: -62.730 tors. eta vs tors. theta energy: -166.382 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1714.394526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.394526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.017670 (E_RNA) where: Base-Base interactions energy: -1243.081 where: short stacking energy: -488.988 Base-Backbone interact. energy: -0.549 local terms energy: -472.387445 where: bonds (distance) C4'-P energy: -82.350 bonds (distance) P-C4' energy: -75.216 flat angles C4'-P-C4' energy: -101.441 flat angles P-C4'-P energy: -60.811 tors. eta vs tors. theta energy: -152.568 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1688.212651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.212651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.612529 (E_RNA) where: Base-Base interactions energy: -1228.692 where: short stacking energy: -484.061 Base-Backbone interact. energy: 0.629 local terms energy: -461.549485 where: bonds (distance) C4'-P energy: -78.570 bonds (distance) P-C4' energy: -76.655 flat angles C4'-P-C4' energy: -85.755 flat angles P-C4'-P energy: -64.948 tors. eta vs tors. theta energy: -155.622 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1665.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.613998 (E_RNA) where: Base-Base interactions energy: -1192.096 where: short stacking energy: -485.051 Base-Backbone interact. energy: -0.702 local terms energy: -474.815985 where: bonds (distance) C4'-P energy: -79.056 bonds (distance) P-C4' energy: -90.325 flat angles C4'-P-C4' energy: -99.374 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -144.574 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1959.738950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.738950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.978630 (E_RNA) where: Base-Base interactions energy: -1394.810 where: short stacking energy: -556.011 Base-Backbone interact. energy: -1.641 local terms energy: -564.527622 where: bonds (distance) C4'-P energy: -95.828 bonds (distance) P-C4' energy: -95.222 flat angles C4'-P-C4' energy: -110.305 flat angles P-C4'-P energy: -88.882 tors. eta vs tors. theta energy: -174.292 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1883.559166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.559166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.028764 (E_RNA) where: Base-Base interactions energy: -1344.110 where: short stacking energy: -551.793 Base-Backbone interact. energy: 0.173 local terms energy: -541.091435 where: bonds (distance) C4'-P energy: -96.130 bonds (distance) P-C4' energy: -92.260 flat angles C4'-P-C4' energy: -113.210 flat angles P-C4'-P energy: -72.891 tors. eta vs tors. theta energy: -166.600 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1881.202474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.202474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.969608 (E_RNA) where: Base-Base interactions energy: -1336.126 where: short stacking energy: -548.222 Base-Backbone interact. energy: -0.240 local terms energy: -546.603408 where: bonds (distance) C4'-P energy: -95.206 bonds (distance) P-C4' energy: -97.018 flat angles C4'-P-C4' energy: -103.309 flat angles P-C4'-P energy: -75.876 tors. eta vs tors. theta energy: -175.194 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1826.887868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.887868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.119009 (E_RNA) where: Base-Base interactions energy: -1317.659 where: short stacking energy: -531.984 Base-Backbone interact. energy: -0.877 local terms energy: -509.582750 where: bonds (distance) C4'-P energy: -82.845 bonds (distance) P-C4' energy: -92.249 flat angles C4'-P-C4' energy: -98.354 flat angles P-C4'-P energy: -77.776 tors. eta vs tors. theta energy: -158.358 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1801.446218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.446218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.160883 (E_RNA) where: Base-Base interactions energy: -1283.429 where: short stacking energy: -508.987 Base-Backbone interact. energy: -0.431 local terms energy: -519.301661 where: bonds (distance) C4'-P energy: -91.225 bonds (distance) P-C4' energy: -78.831 flat angles C4'-P-C4' energy: -111.854 flat angles P-C4'-P energy: -85.544 tors. eta vs tors. theta energy: -151.847 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1760.801038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.801038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.686449 (E_RNA) where: Base-Base interactions energy: -1265.860 where: short stacking energy: -499.132 Base-Backbone interact. energy: 0.442 local terms energy: -497.268432 where: bonds (distance) C4'-P energy: -69.760 bonds (distance) P-C4' energy: -98.290 flat angles C4'-P-C4' energy: -107.451 flat angles P-C4'-P energy: -69.165 tors. eta vs tors. theta energy: -152.603 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1753.589228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.589228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.975591 (E_RNA) where: Base-Base interactions energy: -1249.914 where: short stacking energy: -493.923 Base-Backbone interact. energy: 2.476 local terms energy: -507.537694 where: bonds (distance) C4'-P energy: -81.140 bonds (distance) P-C4' energy: -83.091 flat angles C4'-P-C4' energy: -106.618 flat angles P-C4'-P energy: -72.435 tors. eta vs tors. theta energy: -164.254 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1697.490882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.490882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.031548 (E_RNA) where: Base-Base interactions energy: -1220.774 where: short stacking energy: -479.240 Base-Backbone interact. energy: -0.806 local terms energy: -477.451185 where: bonds (distance) C4'-P energy: -80.117 bonds (distance) P-C4' energy: -83.617 flat angles C4'-P-C4' energy: -97.729 flat angles P-C4'-P energy: -68.091 tors. eta vs tors. theta energy: -147.897 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1649.157972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.157972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.088473 (E_RNA) where: Base-Base interactions energy: -1194.982 where: short stacking energy: -460.824 Base-Backbone interact. energy: -0.444 local terms energy: -455.662428 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -97.480 flat angles C4'-P-C4' energy: -90.775 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -141.951 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1668.955951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.955951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.531162 (E_RNA) where: Base-Base interactions energy: -1213.513 where: short stacking energy: -466.941 Base-Backbone interact. energy: -0.609 local terms energy: -456.408785 where: bonds (distance) C4'-P energy: -87.153 bonds (distance) P-C4' energy: -76.065 flat angles C4'-P-C4' energy: -91.715 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -146.607 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1977.511348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.511348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.454843 (E_RNA) where: Base-Base interactions energy: -1411.366 where: short stacking energy: -573.473 Base-Backbone interact. energy: -0.771 local terms energy: -566.317974 where: bonds (distance) C4'-P energy: -103.453 bonds (distance) P-C4' energy: -89.284 flat angles C4'-P-C4' energy: -113.394 flat angles P-C4'-P energy: -88.547 tors. eta vs tors. theta energy: -171.640 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1881.993219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.993219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.133567 (E_RNA) where: Base-Base interactions energy: -1337.673 where: short stacking energy: -545.106 Base-Backbone interact. energy: -0.252 local terms energy: -545.207729 where: bonds (distance) C4'-P energy: -95.439 bonds (distance) P-C4' energy: -105.333 flat angles C4'-P-C4' energy: -107.050 flat angles P-C4'-P energy: -74.431 tors. eta vs tors. theta energy: -162.955 Dist. restrs. and SS energy: 1.140 (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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1869.247825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.247825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.416656 (E_RNA) where: Base-Base interactions energy: -1340.178 where: short stacking energy: -539.743 Base-Backbone interact. energy: -0.497 local terms energy: -529.741830 where: bonds (distance) C4'-P energy: -86.421 bonds (distance) P-C4' energy: -90.566 flat angles C4'-P-C4' energy: -111.805 flat angles P-C4'-P energy: -71.420 tors. eta vs tors. theta energy: -169.530 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1822.455031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.455031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.752915 (E_RNA) where: Base-Base interactions energy: -1298.642 where: short stacking energy: -520.801 Base-Backbone interact. energy: 1.357 local terms energy: -526.467250 where: bonds (distance) C4'-P energy: -82.368 bonds (distance) P-C4' energy: -91.232 flat angles C4'-P-C4' energy: -109.336 flat angles P-C4'-P energy: -86.467 tors. eta vs tors. theta energy: -157.065 Dist. restrs. and SS energy: 1.298 (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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1794.257014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.257014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.856679 (E_RNA) where: Base-Base interactions energy: -1286.170 where: short stacking energy: -515.361 Base-Backbone interact. energy: 1.373 local terms energy: -511.059462 where: bonds (distance) C4'-P energy: -84.978 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -103.345 flat angles P-C4'-P energy: -75.113 tors. eta vs tors. theta energy: -162.003 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1752.716387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.716387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.536104 (E_RNA) where: Base-Base interactions energy: -1260.005 where: short stacking energy: -501.419 Base-Backbone interact. energy: -2.293 local terms energy: -492.238450 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -81.477 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -69.622 tors. eta vs tors. theta energy: -167.108 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1736.718883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.718883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.592236 (E_RNA) where: Base-Base interactions energy: -1240.794 where: short stacking energy: -488.621 Base-Backbone interact. energy: -1.741 local terms energy: -496.056987 where: bonds (distance) C4'-P energy: -76.058 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -105.860 flat angles P-C4'-P energy: -80.968 tors. eta vs tors. theta energy: -148.982 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1719.183787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.183787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.672302 (E_RNA) where: Base-Base interactions energy: -1251.298 where: short stacking energy: -490.501 Base-Backbone interact. energy: -1.037 local terms energy: -469.337894 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -80.972 flat angles C4'-P-C4' energy: -108.814 flat angles P-C4'-P energy: -74.664 tors. eta vs tors. theta energy: -149.621 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1692.260328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.260328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.409072 (E_RNA) where: Base-Base interactions energy: -1221.163 where: short stacking energy: -477.271 Base-Backbone interact. energy: -0.410 local terms energy: -472.836833 where: bonds (distance) C4'-P energy: -83.283 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -98.472 flat angles P-C4'-P energy: -64.391 tors. eta vs tors. theta energy: -153.088 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1632.701538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.701538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.450186 (E_RNA) where: Base-Base interactions energy: -1195.070 where: short stacking energy: -471.854 Base-Backbone interact. energy: 0.029 local terms energy: -439.408372 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -76.714 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -67.879 tors. eta vs tors. theta energy: -141.175 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1969.365134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.365134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.712952 (E_RNA) where: Base-Base interactions energy: -1403.025 where: short stacking energy: -571.250 Base-Backbone interact. energy: -1.980 local terms energy: -565.708466 where: bonds (distance) C4'-P energy: -89.986 bonds (distance) P-C4' energy: -100.829 flat angles C4'-P-C4' energy: -114.860 flat angles P-C4'-P energy: -85.808 tors. eta vs tors. theta energy: -174.227 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1905.246923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.246923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.696409 (E_RNA) where: Base-Base interactions energy: -1340.357 where: short stacking energy: -562.222 Base-Backbone interact. energy: 0.199 local terms energy: -566.538052 where: bonds (distance) C4'-P energy: -100.181 bonds (distance) P-C4' energy: -106.573 flat angles C4'-P-C4' energy: -112.931 flat angles P-C4'-P energy: -73.043 tors. eta vs tors. theta energy: -173.810 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1894.594663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.594663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.592552 (E_RNA) where: Base-Base interactions energy: -1364.618 where: short stacking energy: -549.467 Base-Backbone interact. energy: 0.191 local terms energy: -531.165955 where: bonds (distance) C4'-P energy: -88.915 bonds (distance) P-C4' energy: -88.645 flat angles C4'-P-C4' energy: -112.976 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -170.595 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1823.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.981508 (E_RNA) where: Base-Base interactions energy: -1301.481 where: short stacking energy: -515.229 Base-Backbone interact. energy: -0.035 local terms energy: -522.465924 where: bonds (distance) C4'-P energy: -92.338 bonds (distance) P-C4' energy: -88.329 flat angles C4'-P-C4' energy: -101.239 flat angles P-C4'-P energy: -82.838 tors. eta vs tors. theta energy: -157.722 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1790.262556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.262556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.563442 (E_RNA) where: Base-Base interactions energy: -1280.393 where: short stacking energy: -501.200 Base-Backbone interact. energy: 0.595 local terms energy: -511.765085 where: bonds (distance) C4'-P energy: -82.993 bonds (distance) P-C4' energy: -91.908 flat angles C4'-P-C4' energy: -105.774 flat angles P-C4'-P energy: -71.584 tors. eta vs tors. theta energy: -159.507 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1762.466508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.466508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.671592 (E_RNA) where: Base-Base interactions energy: -1263.234 where: short stacking energy: -502.451 Base-Backbone interact. energy: -0.226 local terms energy: -500.211296 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -95.223 flat angles C4'-P-C4' energy: -111.117 flat angles P-C4'-P energy: -68.425 tors. eta vs tors. theta energy: -152.600 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1717.750473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.750473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.535166 (E_RNA) where: Base-Base interactions energy: -1245.599 where: short stacking energy: -503.419 Base-Backbone interact. energy: -0.661 local terms energy: -473.274668 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -98.293 flat angles P-C4'-P energy: -72.475 tors. eta vs tors. theta energy: -151.250 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1715.359981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.359981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.794282 (E_RNA) where: Base-Base interactions energy: -1233.887 where: short stacking energy: -490.134 Base-Backbone interact. energy: -0.232 local terms energy: -482.674851 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -87.540 flat angles C4'-P-C4' energy: -97.506 flat angles P-C4'-P energy: -66.987 tors. eta vs tors. theta energy: -152.152 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1676.797187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.797187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.160045 (E_RNA) where: Base-Base interactions energy: -1221.190 where: short stacking energy: -485.096 Base-Backbone interact. energy: 0.498 local terms energy: -457.468053 where: bonds (distance) C4'-P energy: -69.671 bonds (distance) P-C4' energy: -86.635 flat angles C4'-P-C4' energy: -91.342 flat angles P-C4'-P energy: -65.475 tors. eta vs tors. theta energy: -144.346 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1623.680653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.680653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.810178 (E_RNA) where: Base-Base interactions energy: -1158.198 where: short stacking energy: -446.923 Base-Backbone interact. energy: 1.267 local terms energy: -468.879058 where: bonds (distance) C4'-P energy: -76.321 bonds (distance) P-C4' energy: -83.998 flat angles C4'-P-C4' energy: -106.981 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -144.567 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1973.313156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.313156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.981573 (E_RNA) where: Base-Base interactions energy: -1407.019 where: short stacking energy: -559.831 Base-Backbone interact. energy: -2.049 local terms energy: -564.913905 where: bonds (distance) C4'-P energy: -92.347 bonds (distance) P-C4' energy: -101.889 flat angles C4'-P-C4' energy: -114.545 flat angles P-C4'-P energy: -87.046 tors. eta vs tors. theta energy: -169.088 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1903.192451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.192451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.115367 (E_RNA) where: Base-Base interactions energy: -1354.248 where: short stacking energy: -549.759 Base-Backbone interact. energy: -0.790 local terms energy: -550.077476 where: bonds (distance) C4'-P energy: -88.079 bonds (distance) P-C4' energy: -92.225 flat angles C4'-P-C4' energy: -116.591 flat angles P-C4'-P energy: -84.652 tors. eta vs tors. theta energy: -168.531 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1899.562349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.055610 (E_RNA) where: Base-Base interactions energy: -1351.452 where: short stacking energy: -545.552 Base-Backbone interact. energy: -1.104 local terms energy: -549.499492 where: bonds (distance) C4'-P energy: -94.842 bonds (distance) P-C4' energy: -90.873 flat angles C4'-P-C4' energy: -111.471 flat angles P-C4'-P energy: -83.650 tors. eta vs tors. theta energy: -168.664 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1837.960592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.960592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.355857 (E_RNA) where: Base-Base interactions energy: -1309.628 where: short stacking energy: -521.810 Base-Backbone interact. energy: -2.875 local terms energy: -526.853193 where: bonds (distance) C4'-P energy: -87.534 bonds (distance) P-C4' energy: -92.262 flat angles C4'-P-C4' energy: -112.960 flat angles P-C4'-P energy: -78.091 tors. eta vs tors. theta energy: -156.006 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1791.604194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.604194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.275457 (E_RNA) where: Base-Base interactions energy: -1277.763 where: short stacking energy: -511.480 Base-Backbone interact. energy: -2.201 local terms energy: -513.311633 where: bonds (distance) C4'-P energy: -85.007 bonds (distance) P-C4' energy: -83.296 flat angles C4'-P-C4' energy: -113.391 flat angles P-C4'-P energy: -80.280 tors. eta vs tors. theta energy: -151.337 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1788.895978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.895978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.236505 (E_RNA) where: Base-Base interactions energy: -1289.832 where: short stacking energy: -518.738 Base-Backbone interact. energy: 0.053 local terms energy: -500.457005 where: bonds (distance) C4'-P energy: -75.072 bonds (distance) P-C4' energy: -88.093 flat angles C4'-P-C4' energy: -104.731 flat angles P-C4'-P energy: -67.776 tors. eta vs tors. theta energy: -164.785 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1730.776846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.776846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.117384 (E_RNA) where: Base-Base interactions energy: -1258.641 where: short stacking energy: -497.717 Base-Backbone interact. energy: 3.607 local terms energy: -477.083138 where: bonds (distance) C4'-P energy: -79.098 bonds (distance) P-C4' energy: -82.289 flat angles C4'-P-C4' energy: -103.294 flat angles P-C4'-P energy: -68.253 tors. eta vs tors. theta energy: -144.150 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1693.485200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.485200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.748691 (E_RNA) where: Base-Base interactions energy: -1222.206 where: short stacking energy: -470.564 Base-Backbone interact. energy: -0.067 local terms energy: -473.476208 where: bonds (distance) C4'-P energy: -75.810 bonds (distance) P-C4' energy: -82.521 flat angles C4'-P-C4' energy: -93.643 flat angles P-C4'-P energy: -75.999 tors. eta vs tors. theta energy: -145.503 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1696.669604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.669604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.091048 (E_RNA) where: Base-Base interactions energy: -1232.273 where: short stacking energy: -467.498 Base-Backbone interact. energy: -0.424 local terms energy: -465.394597 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -113.967 flat angles P-C4'-P energy: -66.141 tors. eta vs tors. theta energy: -156.654 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1644.460844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.460844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.762424 (E_RNA) where: Base-Base interactions energy: -1188.230 where: short stacking energy: -462.030 Base-Backbone interact. energy: -2.575 local terms energy: -455.957601 where: bonds (distance) C4'-P energy: -80.712 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -98.922 flat angles P-C4'-P energy: -62.626 tors. eta vs tors. theta energy: -146.888 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1968.509969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.509969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.359663 (E_RNA) where: Base-Base interactions energy: -1406.623 where: short stacking energy: -574.102 Base-Backbone interact. energy: -1.650 local terms energy: -561.087211 where: bonds (distance) C4'-P energy: -100.839 bonds (distance) P-C4' energy: -87.715 flat angles C4'-P-C4' energy: -115.942 flat angles P-C4'-P energy: -85.376 tors. eta vs tors. theta energy: -171.215 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1892.463111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.463111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.175092 (E_RNA) where: Base-Base interactions energy: -1346.633 where: short stacking energy: -537.685 Base-Backbone interact. energy: -0.587 local terms energy: -545.954765 where: bonds (distance) C4'-P energy: -91.005 bonds (distance) P-C4' energy: -93.476 flat angles C4'-P-C4' energy: -112.676 flat angles P-C4'-P energy: -81.425 tors. eta vs tors. theta energy: -167.373 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1884.206491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.141175 (E_RNA) where: Base-Base interactions energy: -1347.758 where: short stacking energy: -541.117 Base-Backbone interact. energy: -0.161 local terms energy: -537.221947 where: bonds (distance) C4'-P energy: -93.020 bonds (distance) P-C4' energy: -96.135 flat angles C4'-P-C4' energy: -107.664 flat angles P-C4'-P energy: -70.617 tors. eta vs tors. theta energy: -169.785 Dist. restrs. and SS energy: 0.935 (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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1817.415641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.415641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.510409 (E_RNA) where: Base-Base interactions energy: -1311.266 where: short stacking energy: -508.643 Base-Backbone interact. energy: 4.897 local terms energy: -512.141942 where: bonds (distance) C4'-P energy: -91.896 bonds (distance) P-C4' energy: -91.278 flat angles C4'-P-C4' energy: -102.550 flat angles P-C4'-P energy: -81.432 tors. eta vs tors. theta energy: -144.987 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1798.399350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.399350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.983944 (E_RNA) where: Base-Base interactions energy: -1290.188 where: short stacking energy: -515.428 Base-Backbone interact. energy: -0.133 local terms energy: -508.662059 where: bonds (distance) C4'-P energy: -84.114 bonds (distance) P-C4' energy: -83.966 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -72.930 tors. eta vs tors. theta energy: -154.820 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1800.207587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.207587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.998391 (E_RNA) where: Base-Base interactions energy: -1269.952 where: short stacking energy: -494.656 Base-Backbone interact. energy: -1.433 local terms energy: -530.613135 where: bonds (distance) C4'-P energy: -93.412 bonds (distance) P-C4' energy: -89.614 flat angles C4'-P-C4' energy: -105.982 flat angles P-C4'-P energy: -76.698 tors. eta vs tors. theta energy: -164.908 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1707.109879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.109879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.598535 (E_RNA) where: Base-Base interactions energy: -1216.297 where: short stacking energy: -480.973 Base-Backbone interact. energy: -0.436 local terms energy: -492.865384 where: bonds (distance) C4'-P energy: -76.672 bonds (distance) P-C4' energy: -95.906 flat angles C4'-P-C4' energy: -104.478 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -154.323 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1718.888376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.888376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.707811 (E_RNA) where: Base-Base interactions energy: -1241.699 where: short stacking energy: -495.165 Base-Backbone interact. energy: -2.268 local terms energy: -476.740656 where: bonds (distance) C4'-P energy: -73.677 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -102.351 flat angles P-C4'-P energy: -74.258 tors. eta vs tors. theta energy: -156.856 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1676.241368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.241368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.864361 (E_RNA) where: Base-Base interactions energy: -1234.436 where: short stacking energy: -486.831 Base-Backbone interact. energy: 1.740 local terms energy: -445.168359 where: bonds (distance) C4'-P energy: -68.472 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -94.835 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -154.247 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1649.316310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.316310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.132962 (E_RNA) where: Base-Base interactions energy: -1204.119 where: short stacking energy: -468.484 Base-Backbone interact. energy: -1.254 local terms energy: -446.759830 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -84.670 flat angles C4'-P-C4' energy: -92.533 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -151.347 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1981.287315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.287315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.790751 (E_RNA) where: Base-Base interactions energy: -1415.913 where: short stacking energy: -569.765 Base-Backbone interact. energy: 0.831 local terms energy: -566.708619 where: bonds (distance) C4'-P energy: -90.804 bonds (distance) P-C4' energy: -94.651 flat angles C4'-P-C4' energy: -115.838 flat angles P-C4'-P energy: -89.210 tors. eta vs tors. theta energy: -176.206 Dist. restrs. and SS energy: 0.503 (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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1883.987926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.987926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.641594 (E_RNA) where: Base-Base interactions energy: -1335.218 where: short stacking energy: -530.098 Base-Backbone interact. energy: -0.924 local terms energy: -548.499977 where: bonds (distance) C4'-P energy: -95.044 bonds (distance) P-C4' energy: -98.592 flat angles C4'-P-C4' energy: -120.748 flat angles P-C4'-P energy: -70.116 tors. eta vs tors. theta energy: -164.000 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1890.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.166687 (E_RNA) where: Base-Base interactions energy: -1346.156 where: short stacking energy: -549.262 Base-Backbone interact. energy: -0.365 local terms energy: -545.645555 where: bonds (distance) C4'-P energy: -92.908 bonds (distance) P-C4' energy: -94.057 flat angles C4'-P-C4' energy: -114.335 flat angles P-C4'-P energy: -76.866 tors. eta vs tors. theta energy: -167.479 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1821.903333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.903333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.712598 (E_RNA) where: Base-Base interactions energy: -1297.539 where: short stacking energy: -505.004 Base-Backbone interact. energy: -0.288 local terms energy: -525.885059 where: bonds (distance) C4'-P energy: -93.602 bonds (distance) P-C4' energy: -91.763 flat angles C4'-P-C4' energy: -107.149 flat angles P-C4'-P energy: -69.530 tors. eta vs tors. theta energy: -163.841 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1824.092292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.092292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.280354 (E_RNA) where: Base-Base interactions energy: -1313.391 where: short stacking energy: -530.587 Base-Backbone interact. energy: -1.076 local terms energy: -510.813491 where: bonds (distance) C4'-P energy: -83.007 bonds (distance) P-C4' energy: -87.803 flat angles C4'-P-C4' energy: -103.015 flat angles P-C4'-P energy: -71.812 tors. eta vs tors. theta energy: -165.176 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1764.131737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.474376 (E_RNA) where: Base-Base interactions energy: -1277.875 where: short stacking energy: -517.141 Base-Backbone interact. energy: 0.251 local terms energy: -487.850260 where: bonds (distance) C4'-P energy: -82.032 bonds (distance) P-C4' energy: -76.211 flat angles C4'-P-C4' energy: -102.136 flat angles P-C4'-P energy: -69.855 tors. eta vs tors. theta energy: -157.617 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1732.675465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.675465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.777768 (E_RNA) where: Base-Base interactions energy: -1238.329 where: short stacking energy: -498.256 Base-Backbone interact. energy: 0.825 local terms energy: -497.274484 where: bonds (distance) C4'-P energy: -91.172 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -98.238 flat angles P-C4'-P energy: -76.868 tors. eta vs tors. theta energy: -154.418 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1675.668935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.668935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.184093 (E_RNA) where: Base-Base interactions energy: -1210.493 where: short stacking energy: -479.010 Base-Backbone interact. energy: 1.178 local terms energy: -468.868977 where: bonds (distance) C4'-P energy: -73.728 bonds (distance) P-C4' energy: -93.356 flat angles C4'-P-C4' energy: -97.360 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -146.534 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1639.677396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.677396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.670800 (E_RNA) where: Base-Base interactions energy: -1183.058 where: short stacking energy: -455.624 Base-Backbone interact. energy: -1.293 local terms energy: -458.319865 where: bonds (distance) C4'-P energy: -76.042 bonds (distance) P-C4' energy: -72.058 flat angles C4'-P-C4' energy: -95.040 flat angles P-C4'-P energy: -66.971 tors. eta vs tors. theta energy: -148.209 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1672.294833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.294833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.221848 (E_RNA) where: Base-Base interactions energy: -1199.205 where: short stacking energy: -474.612 Base-Backbone interact. energy: -1.086 local terms energy: -473.931498 where: bonds (distance) C4'-P energy: -83.772 bonds (distance) P-C4' energy: -69.849 flat angles C4'-P-C4' energy: -95.780 flat angles P-C4'-P energy: -69.700 tors. eta vs tors. theta energy: -154.831 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1990.246038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.246038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.096261 (E_RNA) where: Base-Base interactions energy: -1409.657 where: short stacking energy: -568.235 Base-Backbone interact. energy: -1.873 local terms energy: -579.566489 where: bonds (distance) C4'-P energy: -104.615 bonds (distance) P-C4' energy: -101.370 flat angles C4'-P-C4' energy: -119.441 flat angles P-C4'-P energy: -78.209 tors. eta vs tors. theta energy: -175.933 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1933.087044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.087044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.029529 (E_RNA) where: Base-Base interactions energy: -1386.922 where: short stacking energy: -583.333 Base-Backbone interact. energy: 1.642 local terms energy: -548.748991 where: bonds (distance) C4'-P energy: -86.723 bonds (distance) P-C4' energy: -86.753 flat angles C4'-P-C4' energy: -118.715 flat angles P-C4'-P energy: -80.787 tors. eta vs tors. theta energy: -175.772 Dist. restrs. and SS energy: 0.942 (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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1865.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.501722 (E_RNA) where: Base-Base interactions energy: -1344.304 where: short stacking energy: -538.281 Base-Backbone interact. energy: 0.333 local terms energy: -522.530820 where: bonds (distance) C4'-P energy: -89.638 bonds (distance) P-C4' energy: -99.116 flat angles C4'-P-C4' energy: -96.559 flat angles P-C4'-P energy: -71.780 tors. eta vs tors. theta energy: -165.439 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1852.024620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.024620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.095623 (E_RNA) where: Base-Base interactions energy: -1335.391 where: short stacking energy: -547.425 Base-Backbone interact. energy: -0.692 local terms energy: -517.012677 where: bonds (distance) C4'-P energy: -88.724 bonds (distance) P-C4' energy: -84.139 flat angles C4'-P-C4' energy: -99.093 flat angles P-C4'-P energy: -76.700 tors. eta vs tors. theta energy: -168.356 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1821.456298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.456298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.633445 (E_RNA) where: Base-Base interactions energy: -1300.248 where: short stacking energy: -521.982 Base-Backbone interact. energy: -1.269 local terms energy: -521.116474 where: bonds (distance) C4'-P energy: -97.618 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -108.978 flat angles P-C4'-P energy: -77.964 tors. eta vs tors. theta energy: -161.685 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1766.720393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.720393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.326282 (E_RNA) where: Base-Base interactions energy: -1271.325 where: short stacking energy: -504.379 Base-Backbone interact. energy: -0.355 local terms energy: -495.646955 where: bonds (distance) C4'-P energy: -89.839 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -106.811 flat angles P-C4'-P energy: -79.703 tors. eta vs tors. theta energy: -153.925 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1742.045039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.045039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.376634 (E_RNA) where: Base-Base interactions energy: -1241.828 where: short stacking energy: -494.074 Base-Backbone interact. energy: -1.222 local terms energy: -500.325879 where: bonds (distance) C4'-P energy: -89.093 bonds (distance) P-C4' energy: -89.051 flat angles C4'-P-C4' energy: -100.326 flat angles P-C4'-P energy: -73.123 tors. eta vs tors. theta energy: -148.734 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1717.028796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.028796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.110627 (E_RNA) where: Base-Base interactions energy: -1225.960 where: short stacking energy: -488.985 Base-Backbone interact. energy: -0.674 local terms energy: -492.476866 where: bonds (distance) C4'-P energy: -72.459 bonds (distance) P-C4' energy: -89.396 flat angles C4'-P-C4' energy: -104.943 flat angles P-C4'-P energy: -70.547 tors. eta vs tors. theta energy: -155.131 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1618.341261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.341261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.709984 (E_RNA) where: Base-Base interactions energy: -1192.823 where: short stacking energy: -469.235 Base-Backbone interact. energy: 0.538 local terms energy: -427.424336 where: bonds (distance) C4'-P energy: -79.092 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -90.678 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -144.344 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1632.592458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.592458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.121074 (E_RNA) where: Base-Base interactions energy: -1200.607 where: short stacking energy: -462.694 Base-Backbone interact. energy: -0.721 local terms energy: -432.793405 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -73.374 flat angles C4'-P-C4' energy: -89.653 flat angles P-C4'-P energy: -59.582 tors. eta vs tors. theta energy: -146.863 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1970.070690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.070690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.665886 (E_RNA) where: Base-Base interactions energy: -1399.074 where: short stacking energy: -574.350 Base-Backbone interact. energy: -0.003 local terms energy: -571.588649 where: bonds (distance) C4'-P energy: -92.680 bonds (distance) P-C4' energy: -99.018 flat angles C4'-P-C4' energy: -119.133 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -178.047 Dist. restrs. and SS energy: 0.595 (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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1902.028458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.028458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.080406 (E_RNA) where: Base-Base interactions energy: -1337.321 where: short stacking energy: -533.768 Base-Backbone interact. energy: -1.158 local terms energy: -564.600916 where: bonds (distance) C4'-P energy: -96.067 bonds (distance) P-C4' energy: -102.169 flat angles C4'-P-C4' energy: -119.937 flat angles P-C4'-P energy: -77.577 tors. eta vs tors. theta energy: -168.851 Dist. restrs. and SS energy: 1.052 (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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1850.269803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.269803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.457933 (E_RNA) where: Base-Base interactions energy: -1331.887 where: short stacking energy: -539.146 Base-Backbone interact. energy: -0.430 local terms energy: -519.140941 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -97.043 flat angles C4'-P-C4' energy: -108.698 flat angles P-C4'-P energy: -74.135 tors. eta vs tors. theta energy: -169.091 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1822.892665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.892665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.165745 (E_RNA) where: Base-Base interactions energy: -1297.775 where: short stacking energy: -516.670 Base-Backbone interact. energy: -0.952 local terms energy: -525.438663 where: bonds (distance) C4'-P energy: -77.506 bonds (distance) P-C4' energy: -90.687 flat angles C4'-P-C4' energy: -112.164 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -166.134 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1792.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.338413 (E_RNA) where: Base-Base interactions energy: -1278.134 where: short stacking energy: -506.369 Base-Backbone interact. energy: 0.009 local terms energy: -515.212970 where: bonds (distance) C4'-P energy: -84.987 bonds (distance) P-C4' energy: -94.253 flat angles C4'-P-C4' energy: -105.322 flat angles P-C4'-P energy: -75.641 tors. eta vs tors. theta energy: -155.009 Dist. restrs. and SS energy: 0.918 (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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1769.844614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.844614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.874086 (E_RNA) where: Base-Base interactions energy: -1279.656 where: short stacking energy: -509.286 Base-Backbone interact. energy: 1.896 local terms energy: -493.113861 where: bonds (distance) C4'-P energy: -78.471 bonds (distance) P-C4' energy: -87.801 flat angles C4'-P-C4' energy: -102.954 flat angles P-C4'-P energy: -71.133 tors. eta vs tors. theta energy: -152.756 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1723.717975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.717975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.169923 (E_RNA) where: Base-Base interactions energy: -1242.210 where: short stacking energy: -490.113 Base-Backbone interact. energy: -0.076 local terms energy: -482.884282 where: bonds (distance) C4'-P energy: -80.595 bonds (distance) P-C4' energy: -78.915 flat angles C4'-P-C4' energy: -103.282 flat angles P-C4'-P energy: -66.111 tors. eta vs tors. theta energy: -153.982 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1693.645307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.645307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.083001 (E_RNA) where: Base-Base interactions energy: -1222.986 where: short stacking energy: -497.349 Base-Backbone interact. energy: -0.858 local terms energy: -471.238998 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -85.586 flat angles C4'-P-C4' energy: -101.008 flat angles P-C4'-P energy: -69.233 tors. eta vs tors. theta energy: -148.152 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1691.768922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.768922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.584607 (E_RNA) where: Base-Base interactions energy: -1196.878 where: short stacking energy: -452.125 Base-Backbone interact. energy: 0.706 local terms energy: -497.412348 where: bonds (distance) C4'-P energy: -88.137 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -110.977 flat angles P-C4'-P energy: -72.929 tors. eta vs tors. theta energy: -147.219 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1613.912955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.912955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.164481 (E_RNA) where: Base-Base interactions energy: -1173.444 where: short stacking energy: -459.531 Base-Backbone interact. energy: -0.554 local terms energy: -441.166395 where: bonds (distance) C4'-P energy: -86.209 bonds (distance) P-C4' energy: -79.777 flat angles C4'-P-C4' energy: -84.717 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -144.645 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1952.326334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.326334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.497477 (E_RNA) where: Base-Base interactions energy: -1389.768 where: short stacking energy: -551.763 Base-Backbone interact. energy: 0.854 local terms energy: -564.583461 where: bonds (distance) C4'-P energy: -101.642 bonds (distance) P-C4' energy: -96.512 flat angles C4'-P-C4' energy: -109.071 flat angles P-C4'-P energy: -86.189 tors. eta vs tors. theta energy: -171.170 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1909.594555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.594555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.774691 (E_RNA) where: Base-Base interactions energy: -1346.159 where: short stacking energy: -538.072 Base-Backbone interact. energy: 0.184 local terms energy: -564.800111 where: bonds (distance) C4'-P energy: -102.124 bonds (distance) P-C4' energy: -101.662 flat angles C4'-P-C4' energy: -111.139 flat angles P-C4'-P energy: -79.951 tors. eta vs tors. theta energy: -169.924 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1861.590147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.590147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.861677 (E_RNA) where: Base-Base interactions energy: -1333.097 where: short stacking energy: -559.165 Base-Backbone interact. energy: 0.022 local terms energy: -529.786415 where: bonds (distance) C4'-P energy: -89.878 bonds (distance) P-C4' energy: -86.688 flat angles C4'-P-C4' energy: -109.689 flat angles P-C4'-P energy: -76.436 tors. eta vs tors. theta energy: -167.096 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1838.906414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.906414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.029666 (E_RNA) where: Base-Base interactions energy: -1327.609 where: short stacking energy: -529.765 Base-Backbone interact. energy: -1.868 local terms energy: -510.551890 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -109.543 flat angles P-C4'-P energy: -69.860 tors. eta vs tors. theta energy: -167.995 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1782.689430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.689430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.858494 (E_RNA) where: Base-Base interactions energy: -1286.882 where: short stacking energy: -506.443 Base-Backbone interact. energy: -0.813 local terms energy: -496.163272 where: bonds (distance) C4'-P energy: -81.889 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -106.577 flat angles P-C4'-P energy: -76.263 tors. eta vs tors. theta energy: -157.840 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1770.569242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.569242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.612789 (E_RNA) where: Base-Base interactions energy: -1248.505 where: short stacking energy: -497.884 Base-Backbone interact. energy: 2.318 local terms energy: -526.425927 where: bonds (distance) C4'-P energy: -86.057 bonds (distance) P-C4' energy: -94.370 flat angles C4'-P-C4' energy: -110.056 flat angles P-C4'-P energy: -82.872 tors. eta vs tors. theta energy: -153.071 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1706.033999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.033999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.100043 (E_RNA) where: Base-Base interactions energy: -1216.843 where: short stacking energy: -468.103 Base-Backbone interact. energy: 0.017 local terms energy: -490.273660 where: bonds (distance) C4'-P energy: -82.265 bonds (distance) P-C4' energy: -88.223 flat angles C4'-P-C4' energy: -105.237 flat angles P-C4'-P energy: -64.331 tors. eta vs tors. theta energy: -150.216 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1677.846846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.846846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.080958 (E_RNA) where: Base-Base interactions energy: -1184.902 where: short stacking energy: -474.102 Base-Backbone interact. energy: -1.514 local terms energy: -493.665317 where: bonds (distance) C4'-P energy: -82.502 bonds (distance) P-C4' energy: -92.610 flat angles C4'-P-C4' energy: -105.158 flat angles P-C4'-P energy: -65.469 tors. eta vs tors. theta energy: -147.926 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1674.431506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.431506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.966491 (E_RNA) where: Base-Base interactions energy: -1198.327 where: short stacking energy: -473.927 Base-Backbone interact. energy: -1.410 local terms energy: -477.229305 where: bonds (distance) C4'-P energy: -84.830 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -107.483 flat angles P-C4'-P energy: -61.101 tors. eta vs tors. theta energy: -148.875 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1621.284639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.284639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.393077 (E_RNA) where: Base-Base interactions energy: -1180.503 where: short stacking energy: -461.959 Base-Backbone interact. energy: 1.787 local terms energy: -445.677580 where: bonds (distance) C4'-P energy: -76.205 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -99.105 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -144.727 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1959.208604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.208604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.026800 (E_RNA) where: Base-Base interactions energy: -1405.796 where: short stacking energy: -567.201 Base-Backbone interact. energy: -1.401 local terms energy: -552.829108 where: bonds (distance) C4'-P energy: -99.243 bonds (distance) P-C4' energy: -95.019 flat angles C4'-P-C4' energy: -106.887 flat angles P-C4'-P energy: -79.163 tors. eta vs tors. theta energy: -172.517 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1897.511922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.511922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.853655 (E_RNA) where: Base-Base interactions energy: -1339.689 where: short stacking energy: -533.644 Base-Backbone interact. energy: -0.867 local terms energy: -558.297756 where: bonds (distance) C4'-P energy: -92.007 bonds (distance) P-C4' energy: -104.584 flat angles C4'-P-C4' energy: -110.753 flat angles P-C4'-P energy: -84.613 tors. eta vs tors. theta energy: -166.341 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1868.432316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.432316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.891387 (E_RNA) where: Base-Base interactions energy: -1320.066 where: short stacking energy: -549.829 Base-Backbone interact. energy: 0.315 local terms energy: -550.140682 where: bonds (distance) C4'-P energy: -100.421 bonds (distance) P-C4' energy: -82.087 flat angles C4'-P-C4' energy: -115.797 flat angles P-C4'-P energy: -85.729 tors. eta vs tors. theta energy: -166.107 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1836.691274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.691274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.021073 (E_RNA) where: Base-Base interactions energy: -1320.686 where: short stacking energy: -530.675 Base-Backbone interact. energy: -1.314 local terms energy: -516.021065 where: bonds (distance) C4'-P energy: -94.706 bonds (distance) P-C4' energy: -85.806 flat angles C4'-P-C4' energy: -104.861 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -159.936 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1772.764580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.764580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.808113 (E_RNA) where: Base-Base interactions energy: -1271.771 where: short stacking energy: -497.032 Base-Backbone interact. energy: -0.681 local terms energy: -501.356460 where: bonds (distance) C4'-P energy: -94.415 bonds (distance) P-C4' energy: -83.788 flat angles C4'-P-C4' energy: -107.580 flat angles P-C4'-P energy: -64.648 tors. eta vs tors. theta energy: -150.926 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1747.915210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.915210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.559494 (E_RNA) where: Base-Base interactions energy: -1257.269 where: short stacking energy: -500.913 Base-Backbone interact. energy: 0.743 local terms energy: -493.033631 where: bonds (distance) C4'-P energy: -86.789 bonds (distance) P-C4' energy: -84.887 flat angles C4'-P-C4' energy: -99.218 flat angles P-C4'-P energy: -70.408 tors. eta vs tors. theta energy: -151.731 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1736.575364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.575364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.703667 (E_RNA) where: Base-Base interactions energy: -1248.707 where: short stacking energy: -492.949 Base-Backbone interact. energy: -0.343 local terms energy: -489.653952 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -88.241 flat angles C4'-P-C4' energy: -112.932 flat angles P-C4'-P energy: -64.187 tors. eta vs tors. theta energy: -154.374 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1694.220373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.220373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.594946 (E_RNA) where: Base-Base interactions energy: -1202.690 where: short stacking energy: -467.741 Base-Backbone interact. energy: -0.632 local terms energy: -492.272955 where: bonds (distance) C4'-P energy: -86.207 bonds (distance) P-C4' energy: -91.379 flat angles C4'-P-C4' energy: -92.714 flat angles P-C4'-P energy: -64.922 tors. eta vs tors. theta energy: -157.051 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1645.892750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.892750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.401807 (E_RNA) where: Base-Base interactions energy: -1204.864 where: short stacking energy: -469.166 Base-Backbone interact. energy: 1.926 local terms energy: -444.464154 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -79.099 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -138.617 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1643.343441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.343441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.055468 (E_RNA) where: Base-Base interactions energy: -1193.622 where: short stacking energy: -455.260 Base-Backbone interact. energy: -0.072 local terms energy: -451.361406 where: bonds (distance) C4'-P energy: -74.152 bonds (distance) P-C4' energy: -86.946 flat angles C4'-P-C4' energy: -87.724 flat angles P-C4'-P energy: -56.152 tors. eta vs tors. theta energy: -146.388 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1962.409436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.409436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.294392 (E_RNA) where: Base-Base interactions energy: -1406.288 where: short stacking energy: -567.490 Base-Backbone interact. energy: -1.070 local terms energy: -555.935863 where: bonds (distance) C4'-P energy: -87.576 bonds (distance) P-C4' energy: -103.353 flat angles C4'-P-C4' energy: -115.238 flat angles P-C4'-P energy: -79.999 tors. eta vs tors. theta energy: -169.770 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1921.367507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.367507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.084419 (E_RNA) where: Base-Base interactions energy: -1360.055 where: short stacking energy: -536.787 Base-Backbone interact. energy: -1.898 local terms energy: -560.130471 where: bonds (distance) C4'-P energy: -94.512 bonds (distance) P-C4' energy: -94.022 flat angles C4'-P-C4' energy: -117.324 flat angles P-C4'-P energy: -81.453 tors. eta vs tors. theta energy: -172.819 Dist. restrs. and SS energy: 0.717 (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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1866.511629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.511629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.079081 (E_RNA) where: Base-Base interactions energy: -1334.858 where: short stacking energy: -541.302 Base-Backbone interact. energy: -0.723 local terms energy: -532.497493 where: bonds (distance) C4'-P energy: -74.766 bonds (distance) P-C4' energy: -98.240 flat angles C4'-P-C4' energy: -115.677 flat angles P-C4'-P energy: -76.649 tors. eta vs tors. theta energy: -167.164 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1842.436362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.436362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.619309 (E_RNA) where: Base-Base interactions energy: -1324.982 where: short stacking energy: -524.548 Base-Backbone interact. energy: -0.658 local terms energy: -517.980186 where: bonds (distance) C4'-P energy: -87.488 bonds (distance) P-C4' energy: -94.307 flat angles C4'-P-C4' energy: -99.000 flat angles P-C4'-P energy: -76.938 tors. eta vs tors. theta energy: -160.247 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1770.489377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.489377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.088643 (E_RNA) where: Base-Base interactions energy: -1262.007 where: short stacking energy: -527.942 Base-Backbone interact. energy: -0.847 local terms energy: -509.234586 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -90.722 flat angles C4'-P-C4' energy: -112.501 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -168.310 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1765.230817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.230817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.327586 (E_RNA) where: Base-Base interactions energy: -1261.328 where: short stacking energy: -507.218 Base-Backbone interact. energy: -0.172 local terms energy: -504.827690 where: bonds (distance) C4'-P energy: -92.294 bonds (distance) P-C4' energy: -82.860 flat angles C4'-P-C4' energy: -100.309 flat angles P-C4'-P energy: -75.862 tors. eta vs tors. theta energy: -153.503 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1733.989875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.989875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.307668 (E_RNA) where: Base-Base interactions energy: -1251.894 where: short stacking energy: -512.656 Base-Backbone interact. energy: -0.541 local terms energy: -483.872628 where: bonds (distance) C4'-P energy: -99.123 bonds (distance) P-C4' energy: -76.522 flat angles C4'-P-C4' energy: -94.751 flat angles P-C4'-P energy: -60.444 tors. eta vs tors. theta energy: -153.033 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1723.558281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.558281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.259024 (E_RNA) where: Base-Base interactions energy: -1242.911 where: short stacking energy: -493.514 Base-Backbone interact. energy: -1.015 local terms energy: -481.333318 where: bonds (distance) C4'-P energy: -75.319 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -109.329 flat angles P-C4'-P energy: -75.705 tors. eta vs tors. theta energy: -155.090 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1664.577629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.577629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.344789 (E_RNA) where: Base-Base interactions energy: -1224.560 where: short stacking energy: -480.499 Base-Backbone interact. energy: -0.464 local terms energy: -440.321144 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -150.561 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1640.514950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.514950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.667039 (E_RNA) where: Base-Base interactions energy: -1184.217 where: short stacking energy: -456.382 Base-Backbone interact. energy: 0.945 local terms energy: -459.394842 where: bonds (distance) C4'-P energy: -76.498 bonds (distance) P-C4' energy: -91.368 flat angles C4'-P-C4' energy: -88.482 flat angles P-C4'-P energy: -58.026 tors. eta vs tors. theta energy: -145.021 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1951.682515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.682515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.617908 (E_RNA) where: Base-Base interactions energy: -1381.448 where: short stacking energy: -556.471 Base-Backbone interact. energy: 1.612 local terms energy: -572.781432 where: bonds (distance) C4'-P energy: -94.730 bonds (distance) P-C4' energy: -91.729 flat angles C4'-P-C4' energy: -117.133 flat angles P-C4'-P energy: -92.217 tors. eta vs tors. theta energy: -176.973 Dist. restrs. and SS energy: 0.935 (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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1916.599267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.599267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.374467 (E_RNA) where: Base-Base interactions energy: -1382.488 where: short stacking energy: -554.666 Base-Backbone interact. energy: -2.574 local terms energy: -532.313016 where: bonds (distance) C4'-P energy: -91.106 bonds (distance) P-C4' energy: -81.675 flat angles C4'-P-C4' energy: -113.721 flat angles P-C4'-P energy: -78.632 tors. eta vs tors. theta energy: -167.178 Dist. restrs. and SS energy: 0.775 (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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1896.690642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.690642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.688158 (E_RNA) where: Base-Base interactions energy: -1370.252 where: short stacking energy: -559.704 Base-Backbone interact. energy: -0.828 local terms energy: -526.607657 where: bonds (distance) C4'-P energy: -78.132 bonds (distance) P-C4' energy: -91.342 flat angles C4'-P-C4' energy: -109.503 flat angles P-C4'-P energy: -70.947 tors. eta vs tors. theta energy: -176.684 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1840.414086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.414086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.527799 (E_RNA) where: Base-Base interactions energy: -1309.758 where: short stacking energy: -528.022 Base-Backbone interact. energy: -0.264 local terms energy: -531.505819 where: bonds (distance) C4'-P energy: -92.349 bonds (distance) P-C4' energy: -92.107 flat angles C4'-P-C4' energy: -112.984 flat angles P-C4'-P energy: -75.268 tors. eta vs tors. theta energy: -158.798 Dist. restrs. and SS energy: 1.114 (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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1817.194068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.194068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.632738 (E_RNA) where: Base-Base interactions energy: -1318.459 where: short stacking energy: -539.728 Base-Backbone interact. energy: -1.609 local terms energy: -498.564997 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -84.435 flat angles C4'-P-C4' energy: -103.670 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -167.054 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1747.001701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.001701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.295691 (E_RNA) where: Base-Base interactions energy: -1238.247 where: short stacking energy: -499.726 Base-Backbone interact. energy: -2.937 local terms energy: -507.111376 where: bonds (distance) C4'-P energy: -79.272 bonds (distance) P-C4' energy: -99.158 flat angles C4'-P-C4' energy: -106.324 flat angles P-C4'-P energy: -66.985 tors. eta vs tors. theta energy: -155.372 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1727.998005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.998005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.970423 (E_RNA) where: Base-Base interactions energy: -1243.797 where: short stacking energy: -501.408 Base-Backbone interact. energy: -0.725 local terms energy: -485.448420 where: bonds (distance) C4'-P energy: -76.232 bonds (distance) P-C4' energy: -92.361 flat angles C4'-P-C4' energy: -97.707 flat angles P-C4'-P energy: -61.295 tors. eta vs tors. theta energy: -157.853 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1691.769367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.769367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.237676 (E_RNA) where: Base-Base interactions energy: -1227.266 where: short stacking energy: -483.091 Base-Backbone interact. energy: -1.309 local terms energy: -465.663472 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -108.387 flat angles P-C4'-P energy: -71.419 tors. eta vs tors. theta energy: -152.185 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1651.090252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.090252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.137396 (E_RNA) where: Base-Base interactions energy: -1195.125 where: short stacking energy: -473.267 Base-Backbone interact. energy: -1.242 local terms energy: -456.770100 where: bonds (distance) C4'-P energy: -77.524 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -91.029 flat angles P-C4'-P energy: -65.426 tors. eta vs tors. theta energy: -146.419 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1636.460743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.460743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.357600 (E_RNA) where: Base-Base interactions energy: -1187.675 where: short stacking energy: -469.916 Base-Backbone interact. energy: -0.703 local terms energy: -449.979053 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -98.230 flat angles P-C4'-P energy: -69.895 tors. eta vs tors. theta energy: -145.786 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1964.038033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.038033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.701287 (E_RNA) where: Base-Base interactions energy: -1404.840 where: short stacking energy: -571.392 Base-Backbone interact. energy: -1.348 local terms energy: -558.513189 where: bonds (distance) C4'-P energy: -93.102 bonds (distance) P-C4' energy: -90.098 flat angles C4'-P-C4' energy: -115.816 flat angles P-C4'-P energy: -82.367 tors. eta vs tors. theta energy: -177.131 Dist. restrs. and SS energy: 0.663 (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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1909.172685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.172685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.699428 (E_RNA) where: Base-Base interactions energy: -1366.418 where: short stacking energy: -533.862 Base-Backbone interact. energy: 0.558 local terms energy: -544.840152 where: bonds (distance) C4'-P energy: -89.034 bonds (distance) P-C4' energy: -103.790 flat angles C4'-P-C4' energy: -101.511 flat angles P-C4'-P energy: -82.489 tors. eta vs tors. theta energy: -168.016 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1882.692195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.692195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.241621 (E_RNA) where: Base-Base interactions energy: -1349.737 where: short stacking energy: -529.184 Base-Backbone interact. energy: -1.490 local terms energy: -533.014421 where: bonds (distance) C4'-P energy: -84.856 bonds (distance) P-C4' energy: -86.761 flat angles C4'-P-C4' energy: -110.237 flat angles P-C4'-P energy: -81.774 tors. eta vs tors. theta energy: -169.387 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1824.556091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.556091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.695257 (E_RNA) where: Base-Base interactions energy: -1302.431 where: short stacking energy: -532.020 Base-Backbone interact. energy: -0.510 local terms energy: -523.754762 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -92.843 flat angles C4'-P-C4' energy: -113.875 flat angles P-C4'-P energy: -72.080 tors. eta vs tors. theta energy: -166.632 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1788.504699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.504699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.851408 (E_RNA) where: Base-Base interactions energy: -1284.674 where: short stacking energy: -507.140 Base-Backbone interact. energy: -0.677 local terms energy: -504.500154 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -107.668 flat angles P-C4'-P energy: -74.994 tors. eta vs tors. theta energy: -160.769 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1763.652129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.652129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.745892 (E_RNA) where: Base-Base interactions energy: -1275.223 where: short stacking energy: -487.290 Base-Backbone interact. energy: 4.030 local terms energy: -493.552628 where: bonds (distance) C4'-P energy: -87.597 bonds (distance) P-C4' energy: -84.616 flat angles C4'-P-C4' energy: -93.453 flat angles P-C4'-P energy: -71.906 tors. eta vs tors. theta energy: -155.981 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1743.375174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.375174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.246042 (E_RNA) where: Base-Base interactions energy: -1256.845 where: short stacking energy: -502.829 Base-Backbone interact. energy: -0.365 local terms energy: -488.036019 where: bonds (distance) C4'-P energy: -75.859 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -104.438 flat angles P-C4'-P energy: -67.096 tors. eta vs tors. theta energy: -164.254 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1702.773447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.773447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.860734 (E_RNA) where: Base-Base interactions energy: -1245.242 where: short stacking energy: -487.067 Base-Backbone interact. energy: 2.405 local terms energy: -462.023964 where: bonds (distance) C4'-P energy: -71.135 bonds (distance) P-C4' energy: -69.530 flat angles C4'-P-C4' energy: -99.392 flat angles P-C4'-P energy: -72.355 tors. eta vs tors. theta energy: -149.612 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1662.844842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.844842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.934515 (E_RNA) where: Base-Base interactions energy: -1208.775 where: short stacking energy: -480.539 Base-Backbone interact. energy: 1.276 local terms energy: -457.434956 where: bonds (distance) C4'-P energy: -75.276 bonds (distance) P-C4' energy: -77.827 flat angles C4'-P-C4' energy: -90.024 flat angles P-C4'-P energy: -64.994 tors. eta vs tors. theta energy: -149.313 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1633.764951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.764951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.229993 (E_RNA) where: Base-Base interactions energy: -1186.737 where: short stacking energy: -459.075 Base-Backbone interact. energy: 0.466 local terms energy: -449.959313 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -88.448 flat angles C4'-P-C4' energy: -84.245 flat angles P-C4'-P energy: -55.249 tors. eta vs tors. theta energy: -149.609 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: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1968.436581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.436581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.310903 (E_RNA) where: Base-Base interactions energy: -1385.781 where: short stacking energy: -568.649 Base-Backbone interact. energy: 0.229 local terms energy: -583.759255 where: bonds (distance) C4'-P energy: -99.699 bonds (distance) P-C4' energy: -105.164 flat angles C4'-P-C4' energy: -116.895 flat angles P-C4'-P energy: -85.020 tors. eta vs tors. theta energy: -176.981 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1893.847977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.847977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.088911 (E_RNA) where: Base-Base interactions energy: -1345.950 where: short stacking energy: -533.787 Base-Backbone interact. energy: -0.131 local terms energy: -549.007646 where: bonds (distance) C4'-P energy: -93.116 bonds (distance) P-C4' energy: -99.020 flat angles C4'-P-C4' energy: -111.387 flat angles P-C4'-P energy: -84.361 tors. eta vs tors. theta energy: -161.124 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1907.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.841902 (E_RNA) where: Base-Base interactions energy: -1366.078 where: short stacking energy: -554.914 Base-Backbone interact. energy: -1.067 local terms energy: -541.697630 where: bonds (distance) C4'-P energy: -78.247 bonds (distance) P-C4' energy: -101.477 flat angles C4'-P-C4' energy: -109.237 flat angles P-C4'-P energy: -87.611 tors. eta vs tors. theta energy: -165.125 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1839.831750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.831750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.351876 (E_RNA) where: Base-Base interactions energy: -1330.005 where: short stacking energy: -545.871 Base-Backbone interact. energy: -1.421 local terms energy: -509.925629 where: bonds (distance) C4'-P energy: -78.046 bonds (distance) P-C4' energy: -78.812 flat angles C4'-P-C4' energy: -112.089 flat angles P-C4'-P energy: -81.307 tors. eta vs tors. theta energy: -159.672 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1790.804794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.804794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.446988 (E_RNA) where: Base-Base interactions energy: -1294.909 where: short stacking energy: -516.221 Base-Backbone interact. energy: -0.308 local terms energy: -497.229298 where: bonds (distance) C4'-P energy: -81.913 bonds (distance) P-C4' energy: -86.808 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -73.027 tors. eta vs tors. theta energy: -153.402 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1750.938470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.938470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.665640 (E_RNA) where: Base-Base interactions energy: -1263.407 where: short stacking energy: -492.969 Base-Backbone interact. energy: 2.448 local terms energy: -491.706378 where: bonds (distance) C4'-P energy: -68.391 bonds (distance) P-C4' energy: -101.183 flat angles C4'-P-C4' energy: -106.185 flat angles P-C4'-P energy: -56.549 tors. eta vs tors. theta energy: -159.398 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1740.036111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.036111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.308389 (E_RNA) where: Base-Base interactions energy: -1261.402 where: short stacking energy: -500.163 Base-Backbone interact. energy: -0.364 local terms energy: -479.541830 where: bonds (distance) C4'-P energy: -73.664 bonds (distance) P-C4' energy: -79.909 flat angles C4'-P-C4' energy: -93.116 flat angles P-C4'-P energy: -70.160 tors. eta vs tors. theta energy: -162.694 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1694.254817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.254817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.694802 (E_RNA) where: Base-Base interactions energy: -1250.851 where: short stacking energy: -498.712 Base-Backbone interact. energy: 4.846 local terms energy: -450.689246 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -81.979 flat angles C4'-P-C4' energy: -91.398 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -150.313 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1642.769256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.769256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.010405 (E_RNA) where: Base-Base interactions energy: -1215.854 where: short stacking energy: -474.840 Base-Backbone interact. energy: 1.540 local terms energy: -429.695627 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -99.178 flat angles P-C4'-P energy: -61.618 tors. eta vs tors. theta energy: -139.922 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1636.652763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.652763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.358372 (E_RNA) where: Base-Base interactions energy: -1202.413 where: short stacking energy: -466.409 Base-Backbone interact. energy: -0.498 local terms energy: -435.447303 where: bonds (distance) C4'-P energy: -71.868 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -85.555 flat angles P-C4'-P energy: -69.408 tors. eta vs tors. theta energy: -140.405 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1973.254825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.254825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.028233 (E_RNA) where: Base-Base interactions energy: -1412.833 where: short stacking energy: -563.352 Base-Backbone interact. energy: -0.902 local terms energy: -560.293198 where: bonds (distance) C4'-P energy: -92.437 bonds (distance) P-C4' energy: -90.868 flat angles C4'-P-C4' energy: -120.627 flat angles P-C4'-P energy: -89.186 tors. eta vs tors. theta energy: -167.176 Dist. restrs. and SS energy: 0.773 (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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1944.073751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.073751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.118790 (E_RNA) where: Base-Base interactions energy: -1416.059 where: short stacking energy: -565.807 Base-Backbone interact. energy: 3.173 local terms energy: -532.233142 where: bonds (distance) C4'-P energy: -93.490 bonds (distance) P-C4' energy: -80.426 flat angles C4'-P-C4' energy: -102.536 flat angles P-C4'-P energy: -86.358 tors. eta vs tors. theta energy: -169.423 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1883.884420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.884420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.903878 (E_RNA) where: Base-Base interactions energy: -1348.231 where: short stacking energy: -543.099 Base-Backbone interact. energy: 2.166 local terms energy: -538.839473 where: bonds (distance) C4'-P energy: -93.440 bonds (distance) P-C4' energy: -89.012 flat angles C4'-P-C4' energy: -109.081 flat angles P-C4'-P energy: -76.556 tors. eta vs tors. theta energy: -170.750 Dist. restrs. and SS energy: 1.019 (S_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: 145 Temperature: 1.050000 Total energy: -1853.500088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.500088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.127229 (E_RNA) where: Base-Base interactions energy: -1330.040 where: short stacking energy: -534.772 Base-Backbone interact. energy: 1.538 local terms energy: -525.624873 where: bonds (distance) C4'-P energy: -96.308 bonds (distance) P-C4' energy: -86.543 flat angles C4'-P-C4' energy: -104.791 flat angles P-C4'-P energy: -76.010 tors. eta vs tors. theta energy: -161.974 Dist. restrs. and SS energy: 0.627 (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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1816.516279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.516279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.562169 (E_RNA) where: Base-Base interactions energy: -1297.144 where: short stacking energy: -525.811 Base-Backbone interact. energy: -0.819 local terms energy: -519.599781 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -93.521 flat angles C4'-P-C4' energy: -102.834 flat angles P-C4'-P energy: -76.723 tors. eta vs tors. theta energy: -171.197 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1735.565887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.565887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.641822 (E_RNA) where: Base-Base interactions energy: -1244.426 where: short stacking energy: -492.253 Base-Backbone interact. energy: 1.079 local terms energy: -493.294209 where: bonds (distance) C4'-P energy: -70.807 bonds (distance) P-C4' energy: -94.482 flat angles C4'-P-C4' energy: -104.688 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -157.098 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1754.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.722473 (E_RNA) where: Base-Base interactions energy: -1269.690 where: short stacking energy: -505.000 Base-Backbone interact. energy: -0.981 local terms energy: -485.051999 where: bonds (distance) C4'-P energy: -83.709 bonds (distance) P-C4' energy: -82.777 flat angles C4'-P-C4' energy: -97.830 flat angles P-C4'-P energy: -64.681 tors. eta vs tors. theta energy: -156.057 Dist. restrs. and SS energy: 0.806 (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: 145 Temperature: 1.250000 Total energy: -1708.067577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.067577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.006993 (E_RNA) where: Base-Base interactions energy: -1231.701 where: short stacking energy: -481.109 Base-Backbone interact. energy: -0.240 local terms energy: -479.066364 where: bonds (distance) C4'-P energy: -89.558 bonds (distance) P-C4' energy: -78.108 flat angles C4'-P-C4' energy: -95.494 flat angles P-C4'-P energy: -65.366 tors. eta vs tors. theta energy: -150.540 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1651.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.963850 (E_RNA) where: Base-Base interactions energy: -1218.322 where: short stacking energy: -476.709 Base-Backbone interact. energy: -0.911 local terms energy: -433.730426 where: bonds (distance) C4'-P energy: -77.087 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -88.558 flat angles P-C4'-P energy: -63.250 tors. eta vs tors. theta energy: -138.862 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1626.759949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.759949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.112501 (E_RNA) where: Base-Base interactions energy: -1197.192 where: short stacking energy: -466.259 Base-Backbone interact. energy: -0.421 local terms energy: -430.499032 where: bonds (distance) C4'-P energy: -92.023 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -87.094 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -142.643 Dist. restrs. and SS energy: 1.353 (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: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1967.908538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.908538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.538246 (E_RNA) where: Base-Base interactions energy: -1390.665 where: short stacking energy: -566.568 Base-Backbone interact. energy: 0.041 local terms energy: -577.913921 where: bonds (distance) C4'-P energy: -97.699 bonds (distance) P-C4' energy: -90.247 flat angles C4'-P-C4' energy: -117.663 flat angles P-C4'-P energy: -92.211 tors. eta vs tors. theta energy: -180.094 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1921.448991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.448991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.762340 (E_RNA) where: Base-Base interactions energy: -1374.828 where: short stacking energy: -553.183 Base-Backbone interact. energy: -1.375 local terms energy: -546.559773 where: bonds (distance) C4'-P energy: -83.961 bonds (distance) P-C4' energy: -99.899 flat angles C4'-P-C4' energy: -109.191 flat angles P-C4'-P energy: -86.034 tors. eta vs tors. theta energy: -167.475 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1882.844936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.844936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.416925 (E_RNA) where: Base-Base interactions energy: -1340.566 where: short stacking energy: -533.814 Base-Backbone interact. energy: -0.632 local terms energy: -543.218694 where: bonds (distance) C4'-P energy: -87.623 bonds (distance) P-C4' energy: -89.550 flat angles C4'-P-C4' energy: -116.826 flat angles P-C4'-P energy: -83.875 tors. eta vs tors. theta energy: -165.345 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1840.721584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.721584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.345954 (E_RNA) where: Base-Base interactions energy: -1332.369 where: short stacking energy: -540.761 Base-Backbone interact. energy: -0.141 local terms energy: -509.836115 where: bonds (distance) C4'-P energy: -71.686 bonds (distance) P-C4' energy: -95.895 flat angles C4'-P-C4' energy: -103.066 flat angles P-C4'-P energy: -76.104 tors. eta vs tors. theta energy: -163.085 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1815.315188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.315188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.696302 (E_RNA) where: Base-Base interactions energy: -1309.979 where: short stacking energy: -537.858 Base-Backbone interact. energy: -0.763 local terms energy: -505.954440 where: bonds (distance) C4'-P energy: -81.833 bonds (distance) P-C4' energy: -73.012 flat angles C4'-P-C4' energy: -109.275 flat angles P-C4'-P energy: -75.137 tors. eta vs tors. theta energy: -166.698 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: 146 Temperature: 1.150000 Total energy: -1752.855651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.855651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.552742 (E_RNA) where: Base-Base interactions energy: -1250.811 where: short stacking energy: -498.065 Base-Backbone interact. energy: 0.513 local terms energy: -504.254703 where: bonds (distance) C4'-P energy: -82.648 bonds (distance) P-C4' energy: -96.270 flat angles C4'-P-C4' energy: -96.217 flat angles P-C4'-P energy: -78.744 tors. eta vs tors. theta energy: -150.376 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1727.240705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.240705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.071117 (E_RNA) where: Base-Base interactions energy: -1224.887 where: short stacking energy: -490.070 Base-Backbone interact. energy: -0.341 local terms energy: -503.843332 where: bonds (distance) C4'-P energy: -89.614 bonds (distance) P-C4' energy: -80.283 flat angles C4'-P-C4' energy: -104.251 flat angles P-C4'-P energy: -69.719 tors. eta vs tors. theta energy: -159.977 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1694.281070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.281070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.667026 (E_RNA) where: Base-Base interactions energy: -1218.181 where: short stacking energy: -477.226 Base-Backbone interact. energy: -0.562 local terms energy: -477.923930 where: bonds (distance) C4'-P energy: -78.030 bonds (distance) P-C4' energy: -88.488 flat angles C4'-P-C4' energy: -95.225 flat angles P-C4'-P energy: -63.660 tors. eta vs tors. theta energy: -152.520 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1654.725951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.725951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.430102 (E_RNA) where: Base-Base interactions energy: -1215.663 where: short stacking energy: -484.906 Base-Backbone interact. energy: -0.135 local terms energy: -440.632573 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -75.904 flat angles C4'-P-C4' energy: -101.399 flat angles P-C4'-P energy: -62.552 tors. eta vs tors. theta energy: -148.657 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1609.052580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.052580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.674353 (E_RNA) where: Base-Base interactions energy: -1178.864 where: short stacking energy: -460.923 Base-Backbone interact. energy: 1.354 local terms energy: -435.165014 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -99.084 flat angles P-C4'-P energy: -61.707 tors. eta vs tors. theta energy: -148.819 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1945.453449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.453449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.363224 (E_RNA) where: Base-Base interactions energy: -1382.932 where: short stacking energy: -560.573 Base-Backbone interact. energy: -0.487 local terms energy: -562.944517 where: bonds (distance) C4'-P energy: -90.273 bonds (distance) P-C4' energy: -97.602 flat angles C4'-P-C4' energy: -118.888 flat angles P-C4'-P energy: -85.443 tors. eta vs tors. theta energy: -170.738 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1935.880421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.880421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.402540 (E_RNA) where: Base-Base interactions energy: -1370.007 where: short stacking energy: -557.485 Base-Backbone interact. energy: -1.224 local terms energy: -566.171771 where: bonds (distance) C4'-P energy: -97.696 bonds (distance) P-C4' energy: -105.168 flat angles C4'-P-C4' energy: -111.780 flat angles P-C4'-P energy: -82.205 tors. eta vs tors. theta energy: -169.323 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1895.351377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.351377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.147247 (E_RNA) where: Base-Base interactions energy: -1344.546 where: short stacking energy: -543.825 Base-Backbone interact. energy: 2.549 local terms energy: -554.149740 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -97.131 flat angles C4'-P-C4' energy: -112.320 flat angles P-C4'-P energy: -89.094 tors. eta vs tors. theta energy: -167.543 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1853.226946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.226946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.397870 (E_RNA) where: Base-Base interactions energy: -1325.319 where: short stacking energy: -528.475 Base-Backbone interact. energy: -0.483 local terms energy: -529.596344 where: bonds (distance) C4'-P energy: -85.718 bonds (distance) P-C4' energy: -88.556 flat angles C4'-P-C4' energy: -107.124 flat angles P-C4'-P energy: -83.439 tors. eta vs tors. theta energy: -164.759 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1794.412174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.412174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.163998 (E_RNA) where: Base-Base interactions energy: -1287.517 where: short stacking energy: -538.998 Base-Backbone interact. energy: -0.838 local terms energy: -507.809012 where: bonds (distance) C4'-P energy: -81.423 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -103.358 flat angles P-C4'-P energy: -85.704 tors. eta vs tors. theta energy: -157.613 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1749.999885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.999885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.615166 (E_RNA) where: Base-Base interactions energy: -1249.589 where: short stacking energy: -477.842 Base-Backbone interact. energy: -0.816 local terms energy: -501.209467 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -93.729 flat angles C4'-P-C4' energy: -102.126 flat angles P-C4'-P energy: -69.359 tors. eta vs tors. theta energy: -150.999 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1710.869559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.869559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.812570 (E_RNA) where: Base-Base interactions energy: -1230.225 where: short stacking energy: -488.631 Base-Backbone interact. energy: -0.122 local terms energy: -482.465482 where: bonds (distance) C4'-P energy: -78.750 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -107.114 flat angles P-C4'-P energy: -75.413 tors. eta vs tors. theta energy: -152.584 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1694.338380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.338380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.325279 (E_RNA) where: Base-Base interactions energy: -1244.878 where: short stacking energy: -498.135 Base-Backbone interact. energy: -1.067 local terms energy: -450.380494 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -75.627 flat angles C4'-P-C4' energy: -97.846 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -144.096 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1680.641235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.641235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.148138 (E_RNA) where: Base-Base interactions energy: -1221.116 where: short stacking energy: -491.480 Base-Backbone interact. energy: -0.713 local terms energy: -461.319545 where: bonds (distance) C4'-P energy: -74.737 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -103.302 flat angles P-C4'-P energy: -61.496 tors. eta vs tors. theta energy: -148.777 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1646.836979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.836979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.343517 (E_RNA) where: Base-Base interactions energy: -1176.012 where: short stacking energy: -483.304 Base-Backbone interact. energy: -0.068 local terms energy: -474.263712 where: bonds (distance) C4'-P energy: -76.890 bonds (distance) P-C4' energy: -82.218 flat angles C4'-P-C4' energy: -102.299 flat angles P-C4'-P energy: -58.472 tors. eta vs tors. theta energy: -154.385 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1987.186694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.186694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.890108 (E_RNA) where: Base-Base interactions energy: -1396.467 where: short stacking energy: -573.962 Base-Backbone interact. energy: -0.060 local terms energy: -591.363095 where: bonds (distance) C4'-P energy: -104.798 bonds (distance) P-C4' energy: -105.683 flat angles C4'-P-C4' energy: -118.401 flat angles P-C4'-P energy: -91.448 tors. eta vs tors. theta energy: -171.033 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1933.421886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.421886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.960965 (E_RNA) where: Base-Base interactions energy: -1378.269 where: short stacking energy: -553.983 Base-Backbone interact. energy: 1.801 local terms energy: -557.493239 where: bonds (distance) C4'-P energy: -92.561 bonds (distance) P-C4' energy: -94.598 flat angles C4'-P-C4' energy: -113.353 flat angles P-C4'-P energy: -80.913 tors. eta vs tors. theta energy: -176.068 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1898.142298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.142298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.630187 (E_RNA) where: Base-Base interactions energy: -1351.625 where: short stacking energy: -562.969 Base-Backbone interact. energy: -0.655 local terms energy: -547.350303 where: bonds (distance) C4'-P energy: -91.151 bonds (distance) P-C4' energy: -99.775 flat angles C4'-P-C4' energy: -106.054 flat angles P-C4'-P energy: -76.445 tors. eta vs tors. theta energy: -173.925 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1849.562199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.562199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.934915 (E_RNA) where: Base-Base interactions energy: -1332.606 where: short stacking energy: -522.250 Base-Backbone interact. energy: 0.985 local terms energy: -519.313564 where: bonds (distance) C4'-P energy: -86.945 bonds (distance) P-C4' energy: -93.029 flat angles C4'-P-C4' energy: -103.694 flat angles P-C4'-P energy: -76.067 tors. eta vs tors. theta energy: -159.578 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1810.795668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.795668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.923427 (E_RNA) where: Base-Base interactions energy: -1305.020 where: short stacking energy: -510.899 Base-Backbone interact. energy: 2.424 local terms energy: -510.327072 where: bonds (distance) C4'-P energy: -86.147 bonds (distance) P-C4' energy: -98.213 flat angles C4'-P-C4' energy: -100.594 flat angles P-C4'-P energy: -67.225 tors. eta vs tors. theta energy: -158.148 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1759.027962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.027962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.309993 (E_RNA) where: Base-Base interactions energy: -1265.304 where: short stacking energy: -498.554 Base-Backbone interact. energy: -1.076 local terms energy: -493.930583 where: bonds (distance) C4'-P energy: -78.976 bonds (distance) P-C4' energy: -85.445 flat angles C4'-P-C4' energy: -96.276 flat angles P-C4'-P energy: -79.778 tors. eta vs tors. theta energy: -153.456 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1724.781112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.781112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.407778 (E_RNA) where: Base-Base interactions energy: -1245.311 where: short stacking energy: -503.286 Base-Backbone interact. energy: -0.360 local terms energy: -481.736815 where: bonds (distance) C4'-P energy: -82.944 bonds (distance) P-C4' energy: -83.273 flat angles C4'-P-C4' energy: -94.782 flat angles P-C4'-P energy: -66.905 tors. eta vs tors. theta energy: -153.833 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1687.463756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.463756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.840827 (E_RNA) where: Base-Base interactions energy: -1222.485 where: short stacking energy: -476.548 Base-Backbone interact. energy: -1.232 local terms energy: -465.124492 where: bonds (distance) C4'-P energy: -70.463 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -99.093 flat angles P-C4'-P energy: -59.328 tors. eta vs tors. theta energy: -148.766 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1666.326703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.326703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.600521 (E_RNA) where: Base-Base interactions energy: -1217.871 where: short stacking energy: -473.490 Base-Backbone interact. energy: 4.006 local terms energy: -453.735934 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -93.164 flat angles P-C4'-P energy: -65.277 tors. eta vs tors. theta energy: -148.614 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1657.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.481976 (E_RNA) where: Base-Base interactions energy: -1212.680 where: short stacking energy: -471.046 Base-Backbone interact. energy: 0.651 local terms energy: -446.452624 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -94.629 flat angles P-C4'-P energy: -70.997 tors. eta vs tors. theta energy: -143.571 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1980.593807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.424521 (E_RNA) where: Base-Base interactions energy: -1428.452 where: short stacking energy: -584.394 Base-Backbone interact. energy: -1.818 local terms energy: -551.154596 where: bonds (distance) C4'-P energy: -88.950 bonds (distance) P-C4' energy: -103.070 flat angles C4'-P-C4' energy: -108.899 flat angles P-C4'-P energy: -77.018 tors. eta vs tors. theta energy: -173.218 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1920.968038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.968038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.520582 (E_RNA) where: Base-Base interactions energy: -1364.012 where: short stacking energy: -552.367 Base-Backbone interact. energy: -1.223 local terms energy: -556.285649 where: bonds (distance) C4'-P energy: -102.631 bonds (distance) P-C4' energy: -86.028 flat angles C4'-P-C4' energy: -112.196 flat angles P-C4'-P energy: -88.977 tors. eta vs tors. theta energy: -166.452 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1875.667456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.667456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.902734 (E_RNA) where: Base-Base interactions energy: -1335.054 where: short stacking energy: -542.105 Base-Backbone interact. energy: -0.355 local terms energy: -541.493785 where: bonds (distance) C4'-P energy: -91.521 bonds (distance) P-C4' energy: -90.674 flat angles C4'-P-C4' energy: -113.647 flat angles P-C4'-P energy: -74.289 tors. eta vs tors. theta energy: -171.362 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1841.821863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.821863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.843992 (E_RNA) where: Base-Base interactions energy: -1306.708 where: short stacking energy: -535.998 Base-Backbone interact. energy: -0.325 local terms energy: -535.810856 where: bonds (distance) C4'-P energy: -92.059 bonds (distance) P-C4' energy: -92.461 flat angles C4'-P-C4' energy: -111.263 flat angles P-C4'-P energy: -76.513 tors. eta vs tors. theta energy: -163.515 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1831.682323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.682323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.887760 (E_RNA) where: Base-Base interactions energy: -1306.161 where: short stacking energy: -511.773 Base-Backbone interact. energy: -1.193 local terms energy: -525.533251 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -109.728 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -160.825 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1745.597236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.597236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.200094 (E_RNA) where: Base-Base interactions energy: -1267.461 where: short stacking energy: -501.844 Base-Backbone interact. energy: 0.109 local terms energy: -478.847751 where: bonds (distance) C4'-P energy: -85.369 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -107.353 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -152.950 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1742.510001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.510001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.521242 (E_RNA) where: Base-Base interactions energy: -1275.926 where: short stacking energy: -527.621 Base-Backbone interact. energy: 1.963 local terms energy: -470.558470 where: bonds (distance) C4'-P energy: -69.024 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -108.851 flat angles P-C4'-P energy: -67.618 tors. eta vs tors. theta energy: -161.072 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1700.915813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.915813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.409637 (E_RNA) where: Base-Base interactions energy: -1255.543 where: short stacking energy: -493.644 Base-Backbone interact. energy: 2.081 local terms energy: -448.947232 where: bonds (distance) C4'-P energy: -71.561 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -88.572 flat angles P-C4'-P energy: -65.439 tors. eta vs tors. theta energy: -153.965 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1644.007318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.007318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.002686 (E_RNA) where: Base-Base interactions energy: -1198.122 where: short stacking energy: -463.114 Base-Backbone interact. energy: -0.647 local terms energy: -447.234302 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -69.291 flat angles C4'-P-C4' energy: -92.688 flat angles P-C4'-P energy: -70.663 tors. eta vs tors. theta energy: -143.779 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1638.398653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.398653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.458905 (E_RNA) where: Base-Base interactions energy: -1183.284 where: short stacking energy: -477.541 Base-Backbone interact. energy: -0.134 local terms energy: -457.040845 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -103.872 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -141.503 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1987.078123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.078123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.342333 (E_RNA) where: Base-Base interactions energy: -1404.830 where: short stacking energy: -560.530 Base-Backbone interact. energy: -1.154 local terms energy: -582.357545 where: bonds (distance) C4'-P energy: -99.600 bonds (distance) P-C4' energy: -100.996 flat angles C4'-P-C4' energy: -118.358 flat angles P-C4'-P energy: -87.667 tors. eta vs tors. theta energy: -175.736 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1945.142943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.142943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.142050 (E_RNA) where: Base-Base interactions energy: -1388.873 where: short stacking energy: -561.649 Base-Backbone interact. energy: 0.393 local terms energy: -557.661555 where: bonds (distance) C4'-P energy: -98.377 bonds (distance) P-C4' energy: -97.899 flat angles C4'-P-C4' energy: -116.492 flat angles P-C4'-P energy: -76.494 tors. eta vs tors. theta energy: -168.400 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1877.759311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.759311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.593492 (E_RNA) where: Base-Base interactions energy: -1342.818 where: short stacking energy: -548.497 Base-Backbone interact. energy: -0.596 local terms energy: -535.179095 where: bonds (distance) C4'-P energy: -86.946 bonds (distance) P-C4' energy: -101.362 flat angles C4'-P-C4' energy: -108.557 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -164.199 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1853.329034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.329034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.489713 (E_RNA) where: Base-Base interactions energy: -1318.176 where: short stacking energy: -540.772 Base-Backbone interact. energy: -1.173 local terms energy: -536.140099 where: bonds (distance) C4'-P energy: -81.172 bonds (distance) P-C4' energy: -84.930 flat angles C4'-P-C4' energy: -118.860 flat angles P-C4'-P energy: -88.200 tors. eta vs tors. theta energy: -162.978 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1804.573756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.573756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.565548 (E_RNA) where: Base-Base interactions energy: -1313.073 where: short stacking energy: -526.964 Base-Backbone interact. energy: -0.756 local terms energy: -491.736071 where: bonds (distance) C4'-P energy: -74.453 bonds (distance) P-C4' energy: -85.577 flat angles C4'-P-C4' energy: -103.728 flat angles P-C4'-P energy: -65.493 tors. eta vs tors. theta energy: -162.485 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1737.110927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.110927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.792424 (E_RNA) where: Base-Base interactions energy: -1244.629 where: short stacking energy: -484.953 Base-Backbone interact. energy: -0.206 local terms energy: -493.958344 where: bonds (distance) C4'-P energy: -93.283 bonds (distance) P-C4' energy: -89.761 flat angles C4'-P-C4' energy: -97.746 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -148.857 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1734.648113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.648113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.312709 (E_RNA) where: Base-Base interactions energy: -1266.684 where: short stacking energy: -501.039 Base-Backbone interact. energy: 2.722 local terms energy: -472.350769 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -76.022 flat angles C4'-P-C4' energy: -104.961 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -156.574 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1675.731067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.731067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.570920 (E_RNA) where: Base-Base interactions energy: -1219.140 where: short stacking energy: -487.343 Base-Backbone interact. energy: 2.063 local terms energy: -460.493361 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -81.260 flat angles C4'-P-C4' energy: -98.052 flat angles P-C4'-P energy: -65.155 tors. eta vs tors. theta energy: -149.824 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1661.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.634859 (E_RNA) where: Base-Base interactions energy: -1217.349 where: short stacking energy: -484.857 Base-Backbone interact. energy: -0.512 local terms energy: -445.773777 where: bonds (distance) C4'-P energy: -76.504 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -61.704 tors. eta vs tors. theta energy: -148.310 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1652.168983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.168983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.787852 (E_RNA) where: Base-Base interactions energy: -1190.233 where: short stacking energy: -467.190 Base-Backbone interact. energy: -1.215 local terms energy: -463.339731 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -73.142 flat angles C4'-P-C4' energy: -102.476 flat angles P-C4'-P energy: -66.035 tors. eta vs tors. theta energy: -147.299 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1957.923433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.923433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.633947 (E_RNA) where: Base-Base interactions energy: -1390.552 where: short stacking energy: -560.711 Base-Backbone interact. energy: -0.263 local terms energy: -567.818501 where: bonds (distance) C4'-P energy: -93.898 bonds (distance) P-C4' energy: -96.644 flat angles C4'-P-C4' energy: -114.860 flat angles P-C4'-P energy: -91.123 tors. eta vs tors. theta energy: -171.293 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1940.654420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.654420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.499439 (E_RNA) where: Base-Base interactions energy: -1388.276 where: short stacking energy: -557.784 Base-Backbone interact. energy: -1.624 local terms energy: -551.599697 where: bonds (distance) C4'-P energy: -86.411 bonds (distance) P-C4' energy: -90.313 flat angles C4'-P-C4' energy: -117.196 flat angles P-C4'-P energy: -84.219 tors. eta vs tors. theta energy: -173.461 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1854.755015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.755015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.685053 (E_RNA) where: Base-Base interactions energy: -1318.085 where: short stacking energy: -536.265 Base-Backbone interact. energy: -0.888 local terms energy: -537.712112 where: bonds (distance) C4'-P energy: -84.392 bonds (distance) P-C4' energy: -92.417 flat angles C4'-P-C4' energy: -115.473 flat angles P-C4'-P energy: -74.256 tors. eta vs tors. theta energy: -171.173 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1850.643219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.643219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.997787 (E_RNA) where: Base-Base interactions energy: -1335.666 where: short stacking energy: -536.808 Base-Backbone interact. energy: -1.216 local terms energy: -515.115319 where: bonds (distance) C4'-P energy: -83.251 bonds (distance) P-C4' energy: -82.715 flat angles C4'-P-C4' energy: -103.400 flat angles P-C4'-P energy: -80.126 tors. eta vs tors. theta energy: -165.623 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1831.927216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.927216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.289463 (E_RNA) where: Base-Base interactions energy: -1329.520 where: short stacking energy: -533.587 Base-Backbone interact. energy: 0.527 local terms energy: -504.296193 where: bonds (distance) C4'-P energy: -79.522 bonds (distance) P-C4' energy: -89.140 flat angles C4'-P-C4' energy: -104.364 flat angles P-C4'-P energy: -65.621 tors. eta vs tors. theta energy: -165.648 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1792.421976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.421976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.646806 (E_RNA) where: Base-Base interactions energy: -1264.947 where: short stacking energy: -524.374 Base-Backbone interact. energy: 0.486 local terms energy: -530.185591 where: bonds (distance) C4'-P energy: -96.394 bonds (distance) P-C4' energy: -83.886 flat angles C4'-P-C4' energy: -113.355 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -162.435 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1714.901395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.901395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.041932 (E_RNA) where: Base-Base interactions energy: -1234.437 where: short stacking energy: -488.667 Base-Backbone interact. energy: -1.132 local terms energy: -481.473458 where: bonds (distance) C4'-P energy: -73.670 bonds (distance) P-C4' energy: -88.653 flat angles C4'-P-C4' energy: -98.332 flat angles P-C4'-P energy: -65.164 tors. eta vs tors. theta energy: -155.655 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1698.141296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.141296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.524288 (E_RNA) where: Base-Base interactions energy: -1216.096 where: short stacking energy: -465.643 Base-Backbone interact. energy: -0.113 local terms energy: -483.315696 where: bonds (distance) C4'-P energy: -88.101 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -96.746 flat angles P-C4'-P energy: -55.921 tors. eta vs tors. theta energy: -155.766 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1716.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.822798 (E_RNA) where: Base-Base interactions energy: -1228.466 where: short stacking energy: -495.703 Base-Backbone interact. energy: -1.589 local terms energy: -487.767293 where: bonds (distance) C4'-P energy: -74.453 bonds (distance) P-C4' energy: -87.573 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -70.787 tors. eta vs tors. theta energy: -154.747 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1639.064960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.064960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.760762 (E_RNA) where: Base-Base interactions energy: -1194.179 where: short stacking energy: -462.107 Base-Backbone interact. energy: -1.123 local terms energy: -445.459139 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -75.146 flat angles C4'-P-C4' energy: -85.393 flat angles P-C4'-P energy: -64.844 tors. eta vs tors. theta energy: -147.097 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1965.426682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.426682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.367959 (E_RNA) where: Base-Base interactions energy: -1398.489 where: short stacking energy: -550.252 Base-Backbone interact. energy: -1.165 local terms energy: -566.714366 where: bonds (distance) C4'-P energy: -108.420 bonds (distance) P-C4' energy: -91.953 flat angles C4'-P-C4' energy: -114.753 flat angles P-C4'-P energy: -84.577 tors. eta vs tors. theta energy: -167.012 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1919.994355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.994355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.547029 (E_RNA) where: Base-Base interactions energy: -1358.305 where: short stacking energy: -551.346 Base-Backbone interact. energy: -1.758 local terms energy: -561.484028 where: bonds (distance) C4'-P energy: -89.589 bonds (distance) P-C4' energy: -106.360 flat angles C4'-P-C4' energy: -113.431 flat angles P-C4'-P energy: -82.453 tors. eta vs tors. theta energy: -169.651 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1852.230076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.230076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.820677 (E_RNA) where: Base-Base interactions energy: -1330.119 where: short stacking energy: -548.476 Base-Backbone interact. energy: -1.276 local terms energy: -522.425849 where: bonds (distance) C4'-P energy: -81.280 bonds (distance) P-C4' energy: -82.844 flat angles C4'-P-C4' energy: -116.737 flat angles P-C4'-P energy: -74.704 tors. eta vs tors. theta energy: -166.860 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1823.181330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.181330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.020084 (E_RNA) where: Base-Base interactions energy: -1301.533 where: short stacking energy: -537.294 Base-Backbone interact. energy: -0.151 local terms energy: -523.336085 where: bonds (distance) C4'-P energy: -91.234 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -113.192 flat angles P-C4'-P energy: -69.581 tors. eta vs tors. theta energy: -159.544 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1797.811123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.811123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.200587 (E_RNA) where: Base-Base interactions energy: -1287.938 where: short stacking energy: -501.383 Base-Backbone interact. energy: -0.855 local terms energy: -510.408012 where: bonds (distance) C4'-P energy: -91.615 bonds (distance) P-C4' energy: -87.922 flat angles C4'-P-C4' energy: -105.834 flat angles P-C4'-P energy: -75.716 tors. eta vs tors. theta energy: -149.321 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1788.034175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.034175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.361256 (E_RNA) where: Base-Base interactions energy: -1289.798 where: short stacking energy: -503.644 Base-Backbone interact. energy: -0.419 local terms energy: -499.144044 where: bonds (distance) C4'-P energy: -74.852 bonds (distance) P-C4' energy: -89.545 flat angles C4'-P-C4' energy: -105.820 flat angles P-C4'-P energy: -74.289 tors. eta vs tors. theta energy: -154.638 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1770.238498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.238498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.539609 (E_RNA) where: Base-Base interactions energy: -1270.542 where: short stacking energy: -519.409 Base-Backbone interact. energy: 0.221 local terms energy: -501.219015 where: bonds (distance) C4'-P energy: -74.791 bonds (distance) P-C4' energy: -85.900 flat angles C4'-P-C4' energy: -109.314 flat angles P-C4'-P energy: -69.252 tors. eta vs tors. theta energy: -161.962 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1682.807275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.807275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.035619 (E_RNA) where: Base-Base interactions energy: -1234.109 where: short stacking energy: -484.850 Base-Backbone interact. energy: 1.246 local terms energy: -452.173090 where: bonds (distance) C4'-P energy: -76.232 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -92.270 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -152.709 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1669.917368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.917368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.945932 (E_RNA) where: Base-Base interactions energy: -1204.972 where: short stacking energy: -474.370 Base-Backbone interact. energy: 0.312 local terms energy: -467.286534 where: bonds (distance) C4'-P energy: -74.280 bonds (distance) P-C4' energy: -87.209 flat angles C4'-P-C4' energy: -84.771 flat angles P-C4'-P energy: -63.145 tors. eta vs tors. theta energy: -157.882 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1635.891160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.891160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.812145 (E_RNA) where: Base-Base interactions energy: -1185.305 where: short stacking energy: -471.119 Base-Backbone interact. energy: -0.090 local terms energy: -453.417130 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -77.798 flat angles C4'-P-C4' energy: -93.411 flat angles P-C4'-P energy: -70.627 tors. eta vs tors. theta energy: -146.036 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1971.705203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.705203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.025034 (E_RNA) where: Base-Base interactions energy: -1415.443 where: short stacking energy: -575.378 Base-Backbone interact. energy: 0.978 local terms energy: -558.560861 where: bonds (distance) C4'-P energy: -101.441 bonds (distance) P-C4' energy: -93.253 flat angles C4'-P-C4' energy: -114.452 flat angles P-C4'-P energy: -77.199 tors. eta vs tors. theta energy: -172.215 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1919.547381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.547381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.263930 (E_RNA) where: Base-Base interactions energy: -1377.646 where: short stacking energy: -547.063 Base-Backbone interact. energy: -2.085 local terms energy: -540.533230 where: bonds (distance) C4'-P energy: -101.865 bonds (distance) P-C4' energy: -80.774 flat angles C4'-P-C4' energy: -114.466 flat angles P-C4'-P energy: -75.791 tors. eta vs tors. theta energy: -167.639 Dist. restrs. and SS energy: 0.717 (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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1863.651780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.651780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.797156 (E_RNA) where: Base-Base interactions energy: -1321.048 where: short stacking energy: -539.237 Base-Backbone interact. energy: 0.660 local terms energy: -544.409286 where: bonds (distance) C4'-P energy: -102.117 bonds (distance) P-C4' energy: -87.945 flat angles C4'-P-C4' energy: -112.587 flat angles P-C4'-P energy: -79.827 tors. eta vs tors. theta energy: -161.933 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1833.928401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.928401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.783267 (E_RNA) where: Base-Base interactions energy: -1299.546 where: short stacking energy: -520.347 Base-Backbone interact. energy: 0.457 local terms energy: -535.694530 where: bonds (distance) C4'-P energy: -96.205 bonds (distance) P-C4' energy: -90.070 flat angles C4'-P-C4' energy: -106.455 flat angles P-C4'-P energy: -81.454 tors. eta vs tors. theta energy: -161.510 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1819.149359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.149359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.075072 (E_RNA) where: Base-Base interactions energy: -1290.229 where: short stacking energy: -516.144 Base-Backbone interact. energy: -0.071 local terms energy: -530.774489 where: bonds (distance) C4'-P energy: -90.597 bonds (distance) P-C4' energy: -90.802 flat angles C4'-P-C4' energy: -107.947 flat angles P-C4'-P energy: -80.094 tors. eta vs tors. theta energy: -161.336 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1798.012486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.012486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.375202 (E_RNA) where: Base-Base interactions energy: -1292.355 where: short stacking energy: -517.197 Base-Backbone interact. energy: -0.332 local terms energy: -506.687520 where: bonds (distance) C4'-P energy: -85.183 bonds (distance) P-C4' energy: -81.592 flat angles C4'-P-C4' energy: -105.920 flat angles P-C4'-P energy: -72.574 tors. eta vs tors. theta energy: -161.419 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1744.803206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.803206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.943665 (E_RNA) where: Base-Base interactions energy: -1261.096 where: short stacking energy: -496.385 Base-Backbone interact. energy: 1.610 local terms energy: -486.457176 where: bonds (distance) C4'-P energy: -83.782 bonds (distance) P-C4' energy: -89.562 flat angles C4'-P-C4' energy: -97.606 flat angles P-C4'-P energy: -60.928 tors. eta vs tors. theta energy: -154.580 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1682.926138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.926138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.765626 (E_RNA) where: Base-Base interactions energy: -1241.510 where: short stacking energy: -489.185 Base-Backbone interact. energy: -0.619 local terms energy: -442.636055 where: bonds (distance) C4'-P energy: -78.975 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -99.524 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -146.017 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1678.758415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.758415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.124884 (E_RNA) where: Base-Base interactions energy: -1234.390 where: short stacking energy: -492.052 Base-Backbone interact. energy: -1.804 local terms energy: -444.930278 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -79.779 flat angles C4'-P-C4' energy: -95.353 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -147.932 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1636.717531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.520052 (E_RNA) where: Base-Base interactions energy: -1166.224 where: short stacking energy: -445.000 Base-Backbone interact. energy: -0.185 local terms energy: -472.110699 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -87.907 flat angles C4'-P-C4' energy: -97.770 flat angles P-C4'-P energy: -66.194 tors. eta vs tors. theta energy: -137.462 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1954.905361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.905361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.765791 (E_RNA) where: Base-Base interactions energy: -1395.052 where: short stacking energy: -556.582 Base-Backbone interact. energy: -0.564 local terms energy: -560.149992 where: bonds (distance) C4'-P energy: -84.827 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -112.993 flat angles P-C4'-P energy: -78.531 tors. eta vs tors. theta energy: -180.018 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1923.926243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.926243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.027599 (E_RNA) where: Base-Base interactions energy: -1368.046 where: short stacking energy: -545.320 Base-Backbone interact. energy: -1.345 local terms energy: -555.637046 where: bonds (distance) C4'-P energy: -96.582 bonds (distance) P-C4' energy: -96.989 flat angles C4'-P-C4' energy: -116.530 flat angles P-C4'-P energy: -77.056 tors. eta vs tors. theta energy: -168.480 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1870.485097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.485097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.720222 (E_RNA) where: Base-Base interactions energy: -1324.846 where: short stacking energy: -522.374 Base-Backbone interact. energy: -1.819 local terms energy: -545.054747 where: bonds (distance) C4'-P energy: -94.572 bonds (distance) P-C4' energy: -87.964 flat angles C4'-P-C4' energy: -109.780 flat angles P-C4'-P energy: -84.377 tors. eta vs tors. theta energy: -168.361 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1845.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.595349 (E_RNA) where: Base-Base interactions energy: -1324.252 where: short stacking energy: -530.196 Base-Backbone interact. energy: -2.111 local terms energy: -520.232972 where: bonds (distance) C4'-P energy: -93.795 bonds (distance) P-C4' energy: -83.936 flat angles C4'-P-C4' energy: -107.640 flat angles P-C4'-P energy: -71.871 tors. eta vs tors. theta energy: -162.990 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1799.881382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.825251 (E_RNA) where: Base-Base interactions energy: -1264.758 where: short stacking energy: -511.405 Base-Backbone interact. energy: -0.251 local terms energy: -536.816360 where: bonds (distance) C4'-P energy: -98.275 bonds (distance) P-C4' energy: -92.153 flat angles C4'-P-C4' energy: -105.149 flat angles P-C4'-P energy: -80.541 tors. eta vs tors. theta energy: -160.697 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1751.638607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.638607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.262608 (E_RNA) where: Base-Base interactions energy: -1269.227 where: short stacking energy: -497.355 Base-Backbone interact. energy: 1.309 local terms energy: -485.344773 where: bonds (distance) C4'-P energy: -79.439 bonds (distance) P-C4' energy: -85.751 flat angles C4'-P-C4' energy: -98.232 flat angles P-C4'-P energy: -67.362 tors. eta vs tors. theta energy: -154.560 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1710.482202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.482202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.367456 (E_RNA) where: Base-Base interactions energy: -1234.170 where: short stacking energy: -470.724 Base-Backbone interact. energy: -1.870 local terms energy: -476.327437 where: bonds (distance) C4'-P energy: -84.140 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -95.558 flat angles P-C4'-P energy: -68.666 tors. eta vs tors. theta energy: -147.406 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1692.233727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.233727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.984212 (E_RNA) where: Base-Base interactions energy: -1227.517 where: short stacking energy: -481.001 Base-Backbone interact. energy: -0.707 local terms energy: -466.759982 where: bonds (distance) C4'-P energy: -79.280 bonds (distance) P-C4' energy: -75.551 flat angles C4'-P-C4' energy: -93.805 flat angles P-C4'-P energy: -65.545 tors. eta vs tors. theta energy: -152.578 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1666.069506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.069506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.411282 (E_RNA) where: Base-Base interactions energy: -1235.723 where: short stacking energy: -475.713 Base-Backbone interact. energy: -2.334 local terms energy: -429.354808 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -96.551 flat angles P-C4'-P energy: -63.060 tors. eta vs tors. theta energy: -139.800 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1642.804958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.804958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.318975 (E_RNA) where: Base-Base interactions energy: -1193.056 where: short stacking energy: -453.233 Base-Backbone interact. energy: -1.698 local terms energy: -449.564466 where: bonds (distance) C4'-P energy: -77.462 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -94.191 flat angles P-C4'-P energy: -69.375 tors. eta vs tors. theta energy: -142.590 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1966.924569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.924569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.785508 (E_RNA) where: Base-Base interactions energy: -1401.347 where: short stacking energy: -564.399 Base-Backbone interact. energy: -1.090 local terms energy: -565.349013 where: bonds (distance) C4'-P energy: -88.964 bonds (distance) P-C4' energy: -104.301 flat angles C4'-P-C4' energy: -114.802 flat angles P-C4'-P energy: -81.917 tors. eta vs tors. theta energy: -175.366 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1910.134800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.134800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.494387 (E_RNA) where: Base-Base interactions energy: -1363.415 where: short stacking energy: -546.183 Base-Backbone interact. energy: -1.727 local terms energy: -546.352250 where: bonds (distance) C4'-P energy: -89.506 bonds (distance) P-C4' energy: -93.860 flat angles C4'-P-C4' energy: -111.809 flat angles P-C4'-P energy: -88.152 tors. eta vs tors. theta energy: -163.026 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1861.359256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.359256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.768220 (E_RNA) where: Base-Base interactions energy: -1318.189 where: short stacking energy: -529.615 Base-Backbone interact. energy: -0.352 local terms energy: -544.227711 where: bonds (distance) C4'-P energy: -93.404 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -116.093 flat angles P-C4'-P energy: -87.537 tors. eta vs tors. theta energy: -164.759 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1850.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.898267 (E_RNA) where: Base-Base interactions energy: -1317.181 where: short stacking energy: -513.064 Base-Backbone interact. energy: -0.449 local terms energy: -534.268484 where: bonds (distance) C4'-P energy: -88.685 bonds (distance) P-C4' energy: -94.565 flat angles C4'-P-C4' energy: -109.631 flat angles P-C4'-P energy: -79.419 tors. eta vs tors. theta energy: -161.968 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1830.665328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.665328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.543812 (E_RNA) where: Base-Base interactions energy: -1307.810 where: short stacking energy: -531.753 Base-Backbone interact. energy: -0.784 local terms energy: -522.950235 where: bonds (distance) C4'-P energy: -90.584 bonds (distance) P-C4' energy: -84.436 flat angles C4'-P-C4' energy: -96.698 flat angles P-C4'-P energy: -79.694 tors. eta vs tors. theta energy: -171.538 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1749.080166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.080166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.128450 (E_RNA) where: Base-Base interactions energy: -1268.422 where: short stacking energy: -504.974 Base-Backbone interact. energy: -0.882 local terms energy: -480.824378 where: bonds (distance) C4'-P energy: -85.909 bonds (distance) P-C4' energy: -74.463 flat angles C4'-P-C4' energy: -101.319 flat angles P-C4'-P energy: -68.419 tors. eta vs tors. theta energy: -150.715 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1742.535252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.535252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.731242 (E_RNA) where: Base-Base interactions energy: -1250.481 where: short stacking energy: -494.374 Base-Backbone interact. energy: -0.117 local terms energy: -494.133634 where: bonds (distance) C4'-P energy: -87.171 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -102.651 flat angles P-C4'-P energy: -73.271 tors. eta vs tors. theta energy: -150.452 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1710.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.103276 (E_RNA) where: Base-Base interactions energy: -1233.171 where: short stacking energy: -485.857 Base-Backbone interact. energy: 1.512 local terms energy: -481.444381 where: bonds (distance) C4'-P energy: -80.575 bonds (distance) P-C4' energy: -79.581 flat angles C4'-P-C4' energy: -95.546 flat angles P-C4'-P energy: -67.229 tors. eta vs tors. theta energy: -158.513 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1669.151629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.151629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.900270 (E_RNA) where: Base-Base interactions energy: -1196.749 where: short stacking energy: -464.993 Base-Backbone interact. energy: -1.746 local terms energy: -472.405945 where: bonds (distance) C4'-P energy: -85.424 bonds (distance) P-C4' energy: -88.490 flat angles C4'-P-C4' energy: -93.735 flat angles P-C4'-P energy: -57.189 tors. eta vs tors. theta energy: -147.568 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1630.213783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.213783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.427446 (E_RNA) where: Base-Base interactions energy: -1194.134 where: short stacking energy: -490.415 Base-Backbone interact. energy: -0.653 local terms energy: -437.641207 where: bonds (distance) C4'-P energy: -71.322 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -87.182 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -154.344 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1978.750473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.750473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.041573 (E_RNA) where: Base-Base interactions energy: -1413.855 where: short stacking energy: -565.912 Base-Backbone interact. energy: -1.499 local terms energy: -564.687865 where: bonds (distance) C4'-P energy: -92.864 bonds (distance) P-C4' energy: -100.530 flat angles C4'-P-C4' energy: -119.309 flat angles P-C4'-P energy: -81.709 tors. eta vs tors. theta energy: -170.276 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1917.319508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.319508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.066699 (E_RNA) where: Base-Base interactions energy: -1372.276 where: short stacking energy: -551.613 Base-Backbone interact. energy: 1.265 local terms energy: -547.056170 where: bonds (distance) C4'-P energy: -93.108 bonds (distance) P-C4' energy: -89.959 flat angles C4'-P-C4' energy: -112.284 flat angles P-C4'-P energy: -91.173 tors. eta vs tors. theta energy: -160.532 Dist. restrs. and SS energy: 0.747 (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: 156 Temperature: 1.000000 Total energy: -1878.608481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.608481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.009687 (E_RNA) where: Base-Base interactions energy: -1325.962 where: short stacking energy: -535.263 Base-Backbone interact. energy: 2.016 local terms energy: -556.063035 where: bonds (distance) C4'-P energy: -91.966 bonds (distance) P-C4' energy: -92.557 flat angles C4'-P-C4' energy: -116.182 flat angles P-C4'-P energy: -81.341 tors. eta vs tors. theta energy: -174.017 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1831.268039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.268039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.709509 (E_RNA) where: Base-Base interactions energy: -1297.961 where: short stacking energy: -511.264 Base-Backbone interact. energy: -0.305 local terms energy: -534.443867 where: bonds (distance) C4'-P energy: -94.498 bonds (distance) P-C4' energy: -88.780 flat angles C4'-P-C4' energy: -107.854 flat angles P-C4'-P energy: -81.735 tors. eta vs tors. theta energy: -161.578 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1780.968684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.968684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.204068 (E_RNA) where: Base-Base interactions energy: -1269.521 where: short stacking energy: -498.320 Base-Backbone interact. energy: 2.990 local terms energy: -515.672955 where: bonds (distance) C4'-P energy: -82.151 bonds (distance) P-C4' energy: -97.444 flat angles C4'-P-C4' energy: -110.423 flat angles P-C4'-P energy: -76.135 tors. eta vs tors. theta energy: -149.520 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1806.154929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.154929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.550630 (E_RNA) where: Base-Base interactions energy: -1282.697 where: short stacking energy: -528.053 Base-Backbone interact. energy: 0.572 local terms energy: -525.425909 where: bonds (distance) C4'-P energy: -87.531 bonds (distance) P-C4' energy: -82.692 flat angles C4'-P-C4' energy: -113.724 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -169.543 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1732.935322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.935322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.425906 (E_RNA) where: Base-Base interactions energy: -1242.211 where: short stacking energy: -502.309 Base-Backbone interact. energy: -0.205 local terms energy: -492.009198 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -83.357 flat angles C4'-P-C4' energy: -110.536 flat angles P-C4'-P energy: -63.066 tors. eta vs tors. theta energy: -155.463 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1698.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.465984 (E_RNA) where: Base-Base interactions energy: -1230.600 where: short stacking energy: -473.263 Base-Backbone interact. energy: -0.021 local terms energy: -469.845726 where: bonds (distance) C4'-P energy: -85.313 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -98.824 flat angles P-C4'-P energy: -67.593 tors. eta vs tors. theta energy: -146.837 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1670.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.422995 (E_RNA) where: Base-Base interactions energy: -1210.347 where: short stacking energy: -485.818 Base-Backbone interact. energy: -0.314 local terms energy: -460.761944 where: bonds (distance) C4'-P energy: -72.376 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -92.561 flat angles P-C4'-P energy: -79.665 tors. eta vs tors. theta energy: -146.749 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1627.131514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.131514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.125999 (E_RNA) where: Base-Base interactions energy: -1204.977 where: short stacking energy: -474.420 Base-Backbone interact. energy: -0.350 local terms energy: -423.799190 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -97.332 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -145.362 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1982.043955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.043955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.177604 (E_RNA) where: Base-Base interactions energy: -1412.295 where: short stacking energy: -561.162 Base-Backbone interact. energy: -0.307 local terms energy: -570.575064 where: bonds (distance) C4'-P energy: -95.008 bonds (distance) P-C4' energy: -98.021 flat angles C4'-P-C4' energy: -115.508 flat angles P-C4'-P energy: -89.473 tors. eta vs tors. theta energy: -172.566 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1928.470661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.470661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.580985 (E_RNA) where: Base-Base interactions energy: -1373.500 where: short stacking energy: -554.953 Base-Backbone interact. energy: -0.474 local terms energy: -555.607031 where: bonds (distance) C4'-P energy: -101.528 bonds (distance) P-C4' energy: -91.181 flat angles C4'-P-C4' energy: -112.874 flat angles P-C4'-P energy: -78.676 tors. eta vs tors. theta energy: -171.347 Dist. restrs. and SS energy: 1.110 (S_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: 157 Temperature: 1.000000 Total energy: -1884.717094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.717094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.698219 (E_RNA) where: Base-Base interactions energy: -1358.746 where: short stacking energy: -551.693 Base-Backbone interact. energy: -1.008 local terms energy: -525.944207 where: bonds (distance) C4'-P energy: -74.412 bonds (distance) P-C4' energy: -100.420 flat angles C4'-P-C4' energy: -114.874 flat angles P-C4'-P energy: -76.189 tors. eta vs tors. theta energy: -160.049 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1822.640492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.640492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.579047 (E_RNA) where: Base-Base interactions energy: -1305.295 where: short stacking energy: -522.049 Base-Backbone interact. energy: -0.199 local terms energy: -518.084389 where: bonds (distance) C4'-P energy: -78.473 bonds (distance) P-C4' energy: -85.594 flat angles C4'-P-C4' energy: -111.329 flat angles P-C4'-P energy: -76.503 tors. eta vs tors. theta energy: -166.186 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1813.391063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.391063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.748336 (E_RNA) where: Base-Base interactions energy: -1311.261 where: short stacking energy: -536.863 Base-Backbone interact. energy: -0.746 local terms energy: -502.741295 where: bonds (distance) C4'-P energy: -81.786 bonds (distance) P-C4' energy: -72.268 flat angles C4'-P-C4' energy: -102.162 flat angles P-C4'-P energy: -77.954 tors. eta vs tors. theta energy: -168.572 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1790.441200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.441200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.870235 (E_RNA) where: Base-Base interactions energy: -1290.790 where: short stacking energy: -523.761 Base-Backbone interact. energy: -0.217 local terms energy: -500.862651 where: bonds (distance) C4'-P energy: -83.415 bonds (distance) P-C4' energy: -73.544 flat angles C4'-P-C4' energy: -106.132 flat angles P-C4'-P energy: -71.146 tors. eta vs tors. theta energy: -166.626 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1762.974412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.974412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.357143 (E_RNA) where: Base-Base interactions energy: -1264.632 where: short stacking energy: -500.837 Base-Backbone interact. energy: -0.265 local terms energy: -499.460397 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -84.570 flat angles C4'-P-C4' energy: -110.365 flat angles P-C4'-P energy: -79.001 tors. eta vs tors. theta energy: -156.730 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1717.329635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.329635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.078394 (E_RNA) where: Base-Base interactions energy: -1219.330 where: short stacking energy: -477.920 Base-Backbone interact. energy: -1.587 local terms energy: -499.160884 where: bonds (distance) C4'-P energy: -83.762 bonds (distance) P-C4' energy: -84.557 flat angles C4'-P-C4' energy: -103.750 flat angles P-C4'-P energy: -71.505 tors. eta vs tors. theta energy: -155.587 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1677.197005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.197005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.548593 (E_RNA) where: Base-Base interactions energy: -1211.636 where: short stacking energy: -468.850 Base-Backbone interact. energy: 2.862 local terms energy: -469.774749 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -98.796 flat angles P-C4'-P energy: -62.277 tors. eta vs tors. theta energy: -146.896 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1664.229010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.229010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.882990 (E_RNA) where: Base-Base interactions energy: -1201.825 where: short stacking energy: -474.316 Base-Backbone interact. energy: -0.380 local terms energy: -464.678572 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -76.959 flat angles C4'-P-C4' energy: -95.640 flat angles P-C4'-P energy: -70.534 tors. eta vs tors. theta energy: -154.279 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1962.283966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.283966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.573918 (E_RNA) where: Base-Base interactions energy: -1414.275 where: short stacking energy: -564.719 Base-Backbone interact. energy: -2.192 local terms energy: -547.107505 where: bonds (distance) C4'-P energy: -80.882 bonds (distance) P-C4' energy: -102.145 flat angles C4'-P-C4' energy: -113.645 flat angles P-C4'-P energy: -85.374 tors. eta vs tors. theta energy: -165.061 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1913.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.385152 (E_RNA) where: Base-Base interactions energy: -1375.904 where: short stacking energy: -560.769 Base-Backbone interact. energy: 3.279 local terms energy: -541.759748 where: bonds (distance) C4'-P energy: -99.949 bonds (distance) P-C4' energy: -90.637 flat angles C4'-P-C4' energy: -114.443 flat angles P-C4'-P energy: -67.750 tors. eta vs tors. theta energy: -168.980 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1882.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.608535 (E_RNA) where: Base-Base interactions energy: -1354.459 where: short stacking energy: -551.025 Base-Backbone interact. energy: 0.985 local terms energy: -530.135183 where: bonds (distance) C4'-P energy: -90.570 bonds (distance) P-C4' energy: -87.993 flat angles C4'-P-C4' energy: -109.460 flat angles P-C4'-P energy: -78.018 tors. eta vs tors. theta energy: -164.093 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1826.864365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.864365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.088045 (E_RNA) where: Base-Base interactions energy: -1314.454 where: short stacking energy: -525.614 Base-Backbone interact. energy: -1.278 local terms energy: -512.355281 where: bonds (distance) C4'-P energy: -79.798 bonds (distance) P-C4' energy: -89.759 flat angles C4'-P-C4' energy: -107.232 flat angles P-C4'-P energy: -76.165 tors. eta vs tors. theta energy: -159.401 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1799.599193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.599193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.147348 (E_RNA) where: Base-Base interactions energy: -1282.173 where: short stacking energy: -509.675 Base-Backbone interact. energy: -1.403 local terms energy: -517.570560 where: bonds (distance) C4'-P energy: -63.062 bonds (distance) P-C4' energy: -93.904 flat angles C4'-P-C4' energy: -115.093 flat angles P-C4'-P energy: -78.916 tors. eta vs tors. theta energy: -166.595 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1795.416245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.416245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.636667 (E_RNA) where: Base-Base interactions energy: -1288.039 where: short stacking energy: -525.477 Base-Backbone interact. energy: -0.217 local terms energy: -509.380970 where: bonds (distance) C4'-P energy: -80.565 bonds (distance) P-C4' energy: -70.890 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -86.156 tors. eta vs tors. theta energy: -167.062 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1753.530350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.530350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.862203 (E_RNA) where: Base-Base interactions energy: -1268.365 where: short stacking energy: -505.364 Base-Backbone interact. energy: -0.391 local terms energy: -486.106727 where: bonds (distance) C4'-P energy: -79.839 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -100.143 flat angles P-C4'-P energy: -71.978 tors. eta vs tors. theta energy: -154.684 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1715.079038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.079038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.575772 (E_RNA) where: Base-Base interactions energy: -1242.826 where: short stacking energy: -497.195 Base-Backbone interact. energy: -0.834 local terms energy: -472.915813 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -79.711 flat angles C4'-P-C4' energy: -103.698 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -158.099 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: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1689.279566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.279566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.913165 (E_RNA) where: Base-Base interactions energy: -1219.195 where: short stacking energy: -477.939 Base-Backbone interact. energy: -1.020 local terms energy: -470.698139 where: bonds (distance) C4'-P energy: -83.465 bonds (distance) P-C4' energy: -75.860 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -63.636 tors. eta vs tors. theta energy: -154.057 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1647.831401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.831401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.149501 (E_RNA) where: Base-Base interactions energy: -1185.402 where: short stacking energy: -480.749 Base-Backbone interact. energy: -0.956 local terms energy: -463.791639 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -87.667 flat angles C4'-P-C4' energy: -99.502 flat angles P-C4'-P energy: -66.528 tors. eta vs tors. theta energy: -147.145 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1951.393780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.393780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.238341 (E_RNA) where: Base-Base interactions energy: -1385.078 where: short stacking energy: -562.730 Base-Backbone interact. energy: -1.508 local terms energy: -565.652261 where: bonds (distance) C4'-P energy: -103.113 bonds (distance) P-C4' energy: -93.118 flat angles C4'-P-C4' energy: -112.833 flat angles P-C4'-P energy: -82.612 tors. eta vs tors. theta energy: -173.977 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1918.067042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.067042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.072515 (E_RNA) where: Base-Base interactions energy: -1379.493 where: short stacking energy: -546.954 Base-Backbone interact. energy: -0.993 local terms energy: -538.586558 where: bonds (distance) C4'-P energy: -92.041 bonds (distance) P-C4' energy: -94.870 flat angles C4'-P-C4' energy: -102.732 flat angles P-C4'-P energy: -78.714 tors. eta vs tors. theta energy: -170.229 Dist. restrs. and SS energy: 1.005 (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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1839.298034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.298034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.710329 (E_RNA) where: Base-Base interactions energy: -1299.208 where: short stacking energy: -524.148 Base-Backbone interact. energy: -0.982 local terms energy: -540.520142 where: bonds (distance) C4'-P energy: -95.342 bonds (distance) P-C4' energy: -93.331 flat angles C4'-P-C4' energy: -109.631 flat angles P-C4'-P energy: -84.844 tors. eta vs tors. theta energy: -157.372 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1836.629171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.629171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.979024 (E_RNA) where: Base-Base interactions energy: -1313.843 where: short stacking energy: -537.801 Base-Backbone interact. energy: -0.527 local terms energy: -523.608905 where: bonds (distance) C4'-P energy: -83.289 bonds (distance) P-C4' energy: -88.064 flat angles C4'-P-C4' energy: -113.493 flat angles P-C4'-P energy: -78.013 tors. eta vs tors. theta energy: -160.749 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1834.847565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.847565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.577202 (E_RNA) where: Base-Base interactions energy: -1300.774 where: short stacking energy: -522.546 Base-Backbone interact. energy: -2.287 local terms energy: -533.516471 where: bonds (distance) C4'-P energy: -97.028 bonds (distance) P-C4' energy: -89.996 flat angles C4'-P-C4' energy: -114.883 flat angles P-C4'-P energy: -78.189 tors. eta vs tors. theta energy: -153.420 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1776.300789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.300789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.197064 (E_RNA) where: Base-Base interactions energy: -1271.166 where: short stacking energy: -502.257 Base-Backbone interact. energy: -0.539 local terms energy: -506.491414 where: bonds (distance) C4'-P energy: -73.901 bonds (distance) P-C4' energy: -98.964 flat angles C4'-P-C4' energy: -109.175 flat angles P-C4'-P energy: -66.302 tors. eta vs tors. theta energy: -158.150 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1732.829144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.829144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.875948 (E_RNA) where: Base-Base interactions energy: -1243.433 where: short stacking energy: -491.047 Base-Backbone interact. energy: -0.353 local terms energy: -491.089481 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -88.322 flat angles C4'-P-C4' energy: -109.398 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -153.576 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1709.283017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.283017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.485402 (E_RNA) where: Base-Base interactions energy: -1227.724 where: short stacking energy: -487.797 Base-Backbone interact. energy: 1.648 local terms energy: -484.409482 where: bonds (distance) C4'-P energy: -82.834 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -106.398 flat angles P-C4'-P energy: -72.778 tors. eta vs tors. theta energy: -155.759 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1667.326328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.326328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.503639 (E_RNA) where: Base-Base interactions energy: -1184.423 where: short stacking energy: -479.368 Base-Backbone interact. energy: 0.488 local terms energy: -485.569045 where: bonds (distance) C4'-P energy: -87.766 bonds (distance) P-C4' energy: -82.008 flat angles C4'-P-C4' energy: -99.968 flat angles P-C4'-P energy: -62.890 tors. eta vs tors. theta energy: -152.936 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1631.333881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.333881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.601800 (E_RNA) where: Base-Base interactions energy: -1192.121 where: short stacking energy: -477.539 Base-Backbone interact. energy: 2.274 local terms energy: -443.754418 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -74.107 flat angles C4'-P-C4' energy: -91.064 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -138.897 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1945.120269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.120269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.193017 (E_RNA) where: Base-Base interactions energy: -1362.742 where: short stacking energy: -546.338 Base-Backbone interact. energy: -1.201 local terms energy: -582.250410 where: bonds (distance) C4'-P energy: -95.009 bonds (distance) P-C4' energy: -107.754 flat angles C4'-P-C4' energy: -113.010 flat angles P-C4'-P energy: -93.103 tors. eta vs tors. theta energy: -173.373 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1931.486923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.486923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.996023 (E_RNA) where: Base-Base interactions energy: -1380.624 where: short stacking energy: -557.672 Base-Backbone interact. energy: -1.407 local terms energy: -549.965198 where: bonds (distance) C4'-P energy: -96.043 bonds (distance) P-C4' energy: -95.270 flat angles C4'-P-C4' energy: -115.633 flat angles P-C4'-P energy: -74.222 tors. eta vs tors. theta energy: -168.798 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1877.247251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.247251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.704702 (E_RNA) where: Base-Base interactions energy: -1361.162 where: short stacking energy: -547.958 Base-Backbone interact. energy: -0.432 local terms energy: -517.111494 where: bonds (distance) C4'-P energy: -86.207 bonds (distance) P-C4' energy: -95.207 flat angles C4'-P-C4' energy: -99.341 flat angles P-C4'-P energy: -75.059 tors. eta vs tors. theta energy: -161.298 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1825.022280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.022280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.089425 (E_RNA) where: Base-Base interactions energy: -1299.656 where: short stacking energy: -516.099 Base-Backbone interact. energy: 1.695 local terms energy: -528.129035 where: bonds (distance) C4'-P energy: -84.703 bonds (distance) P-C4' energy: -97.036 flat angles C4'-P-C4' energy: -110.657 flat angles P-C4'-P energy: -75.557 tors. eta vs tors. theta energy: -160.175 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1798.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.548092 (E_RNA) where: Base-Base interactions energy: -1289.930 where: short stacking energy: -504.249 Base-Backbone interact. energy: -1.085 local terms energy: -509.532678 where: bonds (distance) C4'-P energy: -91.741 bonds (distance) P-C4' energy: -91.659 flat angles C4'-P-C4' energy: -110.023 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -161.617 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1790.364596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.364596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.574858 (E_RNA) where: Base-Base interactions energy: -1271.145 where: short stacking energy: -519.281 Base-Backbone interact. energy: -0.748 local terms energy: -519.682006 where: bonds (distance) C4'-P energy: -78.514 bonds (distance) P-C4' energy: -87.261 flat angles C4'-P-C4' energy: -109.128 flat angles P-C4'-P energy: -79.947 tors. eta vs tors. theta energy: -164.832 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1732.912331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.912331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.857475 (E_RNA) where: Base-Base interactions energy: -1252.448 where: short stacking energy: -499.974 Base-Backbone interact. energy: -1.200 local terms energy: -481.209471 where: bonds (distance) C4'-P energy: -76.067 bonds (distance) P-C4' energy: -71.939 flat angles C4'-P-C4' energy: -98.175 flat angles P-C4'-P energy: -78.003 tors. eta vs tors. theta energy: -157.025 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1716.606302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.606302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.786336 (E_RNA) where: Base-Base interactions energy: -1235.771 where: short stacking energy: -487.255 Base-Backbone interact. energy: 0.768 local terms energy: -483.782821 where: bonds (distance) C4'-P energy: -77.651 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -105.440 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -154.986 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1686.305891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.305891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.785237 (E_RNA) where: Base-Base interactions energy: -1198.621 where: short stacking energy: -458.653 Base-Backbone interact. energy: -0.368 local terms energy: -489.796287 where: bonds (distance) C4'-P energy: -77.571 bonds (distance) P-C4' energy: -93.374 flat angles C4'-P-C4' energy: -97.135 flat angles P-C4'-P energy: -74.922 tors. eta vs tors. theta energy: -146.795 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: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1617.043804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.043804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.849595 (E_RNA) where: Base-Base interactions energy: -1172.663 where: short stacking energy: -462.364 Base-Backbone interact. energy: 0.095 local terms energy: -446.282031 where: bonds (distance) C4'-P energy: -73.586 bonds (distance) P-C4' energy: -69.519 flat angles C4'-P-C4' energy: -96.377 flat angles P-C4'-P energy: -57.189 tors. eta vs tors. theta energy: -149.611 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1961.874884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.874884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.842191 (E_RNA) where: Base-Base interactions energy: -1398.188 where: short stacking energy: -569.380 Base-Backbone interact. energy: -0.778 local terms energy: -563.876208 where: bonds (distance) C4'-P energy: -92.919 bonds (distance) P-C4' energy: -105.664 flat angles C4'-P-C4' energy: -117.711 flat angles P-C4'-P energy: -78.520 tors. eta vs tors. theta energy: -169.062 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1935.896368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.896368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.658428 (E_RNA) where: Base-Base interactions energy: -1387.814 where: short stacking energy: -541.583 Base-Backbone interact. energy: -1.210 local terms energy: -547.634326 where: bonds (distance) C4'-P energy: -95.789 bonds (distance) P-C4' energy: -102.950 flat angles C4'-P-C4' energy: -113.752 flat angles P-C4'-P energy: -66.838 tors. eta vs tors. theta energy: -168.305 Dist. restrs. and SS energy: 0.762 (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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1874.817193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.817193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.916866 (E_RNA) where: Base-Base interactions energy: -1324.475 where: short stacking energy: -524.157 Base-Backbone interact. energy: -2.384 local terms energy: -549.057967 where: bonds (distance) C4'-P energy: -95.955 bonds (distance) P-C4' energy: -97.488 flat angles C4'-P-C4' energy: -113.186 flat angles P-C4'-P energy: -78.552 tors. eta vs tors. theta energy: -163.877 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1821.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.542678 (E_RNA) where: Base-Base interactions energy: -1284.398 where: short stacking energy: -514.536 Base-Backbone interact. energy: 0.055 local terms energy: -539.199543 where: bonds (distance) C4'-P energy: -99.015 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -113.848 flat angles P-C4'-P energy: -83.008 tors. eta vs tors. theta energy: -167.505 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1800.771834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.771834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.479271 (E_RNA) where: Base-Base interactions energy: -1288.899 where: short stacking energy: -510.614 Base-Backbone interact. energy: -0.438 local terms energy: -513.142270 where: bonds (distance) C4'-P energy: -81.319 bonds (distance) P-C4' energy: -97.997 flat angles C4'-P-C4' energy: -108.181 flat angles P-C4'-P energy: -67.800 tors. eta vs tors. theta energy: -157.845 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1753.623490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.623490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.651079 (E_RNA) where: Base-Base interactions energy: -1265.224 where: short stacking energy: -505.126 Base-Backbone interact. energy: 0.514 local terms energy: -490.940895 where: bonds (distance) C4'-P energy: -71.966 bonds (distance) P-C4' energy: -84.990 flat angles C4'-P-C4' energy: -113.000 flat angles P-C4'-P energy: -72.929 tors. eta vs tors. theta energy: -148.056 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1739.887230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.887230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.212097 (E_RNA) where: Base-Base interactions energy: -1257.904 where: short stacking energy: -504.913 Base-Backbone interact. energy: -1.570 local terms energy: -482.738287 where: bonds (distance) C4'-P energy: -91.416 bonds (distance) P-C4' energy: -80.363 flat angles C4'-P-C4' energy: -95.790 flat angles P-C4'-P energy: -64.958 tors. eta vs tors. theta energy: -150.212 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1723.200097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.200097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.607944 (E_RNA) where: Base-Base interactions energy: -1239.145 where: short stacking energy: -489.918 Base-Backbone interact. energy: 1.739 local terms energy: -487.201987 where: bonds (distance) C4'-P energy: -79.593 bonds (distance) P-C4' energy: -78.417 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -72.530 tors. eta vs tors. theta energy: -153.475 Dist. restrs. and SS energy: 1.408 (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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1686.458140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.458140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.700707 (E_RNA) where: Base-Base interactions energy: -1213.852 where: short stacking energy: -447.207 Base-Backbone interact. energy: 5.168 local terms energy: -479.016610 where: bonds (distance) C4'-P energy: -77.261 bonds (distance) P-C4' energy: -81.549 flat angles C4'-P-C4' energy: -96.113 flat angles P-C4'-P energy: -73.247 tors. eta vs tors. theta energy: -150.846 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1650.553029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.553029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.487447 (E_RNA) where: Base-Base interactions energy: -1206.368 where: short stacking energy: -455.320 Base-Backbone interact. energy: 0.660 local terms energy: -446.778765 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -98.171 flat angles P-C4'-P energy: -64.570 tors. eta vs tors. theta energy: -146.012 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1953.725947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.725947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.448856 (E_RNA) where: Base-Base interactions energy: -1387.109 where: short stacking energy: -569.381 Base-Backbone interact. energy: 1.588 local terms energy: -568.928120 where: bonds (distance) C4'-P energy: -88.973 bonds (distance) P-C4' energy: -99.715 flat angles C4'-P-C4' energy: -117.439 flat angles P-C4'-P energy: -85.819 tors. eta vs tors. theta energy: -176.982 Dist. restrs. and SS energy: 0.723 (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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1920.779363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.779363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.947013 (E_RNA) where: Base-Base interactions energy: -1389.623 where: short stacking energy: -554.959 Base-Backbone interact. energy: 0.057 local terms energy: -532.381581 where: bonds (distance) C4'-P energy: -81.230 bonds (distance) P-C4' energy: -94.414 flat angles C4'-P-C4' energy: -110.648 flat angles P-C4'-P energy: -81.767 tors. eta vs tors. theta energy: -164.323 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1898.433305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.433305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.339668 (E_RNA) where: Base-Base interactions energy: -1351.248 where: short stacking energy: -541.040 Base-Backbone interact. energy: -2.007 local terms energy: -546.084848 where: bonds (distance) C4'-P energy: -88.968 bonds (distance) P-C4' energy: -98.541 flat angles C4'-P-C4' energy: -113.770 flat angles P-C4'-P energy: -87.829 tors. eta vs tors. theta energy: -156.978 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1833.051743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.051743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.699250 (E_RNA) where: Base-Base interactions energy: -1313.000 where: short stacking energy: -526.085 Base-Backbone interact. energy: -0.672 local terms energy: -521.026605 where: bonds (distance) C4'-P energy: -90.398 bonds (distance) P-C4' energy: -92.635 flat angles C4'-P-C4' energy: -107.987 flat angles P-C4'-P energy: -68.280 tors. eta vs tors. theta energy: -161.727 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1803.873283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.873283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.406174 (E_RNA) where: Base-Base interactions energy: -1290.893 where: short stacking energy: -496.232 Base-Backbone interact. energy: -0.621 local terms energy: -513.891584 where: bonds (distance) C4'-P energy: -84.122 bonds (distance) P-C4' energy: -93.286 flat angles C4'-P-C4' energy: -105.556 flat angles P-C4'-P energy: -70.512 tors. eta vs tors. theta energy: -160.414 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1794.325518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.325518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.684790 (E_RNA) where: Base-Base interactions energy: -1296.228 where: short stacking energy: -517.840 Base-Backbone interact. energy: -0.272 local terms energy: -499.184491 where: bonds (distance) C4'-P energy: -78.887 bonds (distance) P-C4' energy: -82.841 flat angles C4'-P-C4' energy: -109.644 flat angles P-C4'-P energy: -70.399 tors. eta vs tors. theta energy: -157.412 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1739.702076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.702076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.778746 (E_RNA) where: Base-Base interactions energy: -1235.506 where: short stacking energy: -493.090 Base-Backbone interact. energy: -2.028 local terms energy: -503.244455 where: bonds (distance) C4'-P energy: -77.342 bonds (distance) P-C4' energy: -92.182 flat angles C4'-P-C4' energy: -106.017 flat angles P-C4'-P energy: -70.683 tors. eta vs tors. theta energy: -157.020 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1696.876301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.876301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.468550 (E_RNA) where: Base-Base interactions energy: -1248.330 where: short stacking energy: -481.068 Base-Backbone interact. energy: 0.866 local terms energy: -451.004665 where: bonds (distance) C4'-P energy: -74.327 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -92.815 flat angles P-C4'-P energy: -64.131 tors. eta vs tors. theta energy: -149.455 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1657.497636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.497636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.784922 (E_RNA) where: Base-Base interactions energy: -1206.936 where: short stacking energy: -477.164 Base-Backbone interact. energy: 2.739 local terms energy: -455.588284 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -90.776 flat angles C4'-P-C4' energy: -94.629 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -144.196 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1640.633885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.633885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.974683 (E_RNA) where: Base-Base interactions energy: -1194.412 where: short stacking energy: -449.198 Base-Backbone interact. energy: -0.624 local terms energy: -446.939124 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -81.336 flat angles C4'-P-C4' energy: -92.833 flat angles P-C4'-P energy: -67.233 tors. eta vs tors. theta energy: -140.982 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1964.183631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.183631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.072588 (E_RNA) where: Base-Base interactions energy: -1383.946 where: short stacking energy: -560.102 Base-Backbone interact. energy: -1.104 local terms energy: -580.022183 where: bonds (distance) C4'-P energy: -101.012 bonds (distance) P-C4' energy: -98.325 flat angles C4'-P-C4' energy: -120.466 flat angles P-C4'-P energy: -88.031 tors. eta vs tors. theta energy: -172.189 Dist. restrs. and SS energy: 0.889 (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: 163 Temperature: 0.950000 Total energy: -1917.425516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.425516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.753873 (E_RNA) where: Base-Base interactions energy: -1371.358 where: short stacking energy: -549.426 Base-Backbone interact. energy: -0.368 local terms energy: -547.027732 where: bonds (distance) C4'-P energy: -88.571 bonds (distance) P-C4' energy: -94.798 flat angles C4'-P-C4' energy: -116.408 flat angles P-C4'-P energy: -82.816 tors. eta vs tors. theta energy: -164.435 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1903.763411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.763411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.946067 (E_RNA) where: Base-Base interactions energy: -1363.769 where: short stacking energy: -552.938 Base-Backbone interact. energy: -0.818 local terms energy: -540.358267 where: bonds (distance) C4'-P energy: -91.619 bonds (distance) P-C4' energy: -89.189 flat angles C4'-P-C4' energy: -110.723 flat angles P-C4'-P energy: -82.468 tors. eta vs tors. theta energy: -166.360 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1851.827339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.827339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.283871 (E_RNA) where: Base-Base interactions energy: -1322.077 where: short stacking energy: -531.935 Base-Backbone interact. energy: -0.850 local terms energy: -530.357025 where: bonds (distance) C4'-P energy: -98.066 bonds (distance) P-C4' energy: -89.054 flat angles C4'-P-C4' energy: -112.362 flat angles P-C4'-P energy: -68.549 tors. eta vs tors. theta energy: -162.326 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1810.726359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.726359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.019264 (E_RNA) where: Base-Base interactions energy: -1309.301 where: short stacking energy: -529.326 Base-Backbone interact. energy: -0.667 local terms energy: -502.051582 where: bonds (distance) C4'-P energy: -84.565 bonds (distance) P-C4' energy: -77.960 flat angles C4'-P-C4' energy: -106.722 flat angles P-C4'-P energy: -69.787 tors. eta vs tors. theta energy: -163.018 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1766.912302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.912302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.234554 (E_RNA) where: Base-Base interactions energy: -1275.939 where: short stacking energy: -521.047 Base-Backbone interact. energy: 0.344 local terms energy: -492.640493 where: bonds (distance) C4'-P energy: -73.834 bonds (distance) P-C4' energy: -79.639 flat angles C4'-P-C4' energy: -109.802 flat angles P-C4'-P energy: -72.582 tors. eta vs tors. theta energy: -156.783 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1757.538969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.538969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.465504 (E_RNA) where: Base-Base interactions energy: -1271.112 where: short stacking energy: -499.410 Base-Backbone interact. energy: 1.254 local terms energy: -489.607102 where: bonds (distance) C4'-P energy: -90.478 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -102.700 flat angles P-C4'-P energy: -63.933 tors. eta vs tors. theta energy: -154.037 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1689.634576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.634576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.267406 (E_RNA) where: Base-Base interactions energy: -1228.408 where: short stacking energy: -475.829 Base-Backbone interact. energy: -1.403 local terms energy: -461.456683 where: bonds (distance) C4'-P energy: -75.765 bonds (distance) P-C4' energy: -77.943 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -72.629 tors. eta vs tors. theta energy: -140.851 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1662.485095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.485095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.763711 (E_RNA) where: Base-Base interactions energy: -1203.599 where: short stacking energy: -486.254 Base-Backbone interact. energy: -0.363 local terms energy: -459.801609 where: bonds (distance) C4'-P energy: -82.558 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -146.922 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1656.997767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.997767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.996184 (E_RNA) where: Base-Base interactions energy: -1173.875 where: short stacking energy: -462.480 Base-Backbone interact. energy: -0.571 local terms energy: -485.549900 where: bonds (distance) C4'-P energy: -83.878 bonds (distance) P-C4' energy: -82.255 flat angles C4'-P-C4' energy: -105.069 flat angles P-C4'-P energy: -63.173 tors. eta vs tors. theta energy: -151.176 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1970.132143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.132143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.948081 (E_RNA) where: Base-Base interactions energy: -1389.911 where: short stacking energy: -563.366 Base-Backbone interact. energy: -1.860 local terms energy: -579.176948 where: bonds (distance) C4'-P energy: -108.030 bonds (distance) P-C4' energy: -96.853 flat angles C4'-P-C4' energy: -118.426 flat angles P-C4'-P energy: -80.314 tors. eta vs tors. theta energy: -175.554 Dist. restrs. and SS energy: 0.816 (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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1929.518021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.518021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.223638 (E_RNA) where: Base-Base interactions energy: -1374.715 where: short stacking energy: -550.098 Base-Backbone interact. energy: -0.936 local terms energy: -554.572320 where: bonds (distance) C4'-P energy: -97.253 bonds (distance) P-C4' energy: -100.078 flat angles C4'-P-C4' energy: -111.898 flat angles P-C4'-P energy: -81.216 tors. eta vs tors. theta energy: -164.128 Dist. restrs. and SS energy: 0.706 (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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1862.538296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.538296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.436712 (E_RNA) where: Base-Base interactions energy: -1319.908 where: short stacking energy: -511.673 Base-Backbone interact. energy: -1.487 local terms energy: -542.041977 where: bonds (distance) C4'-P energy: -90.255 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -109.109 flat angles P-C4'-P energy: -82.727 tors. eta vs tors. theta energy: -163.918 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1818.320761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.320761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.010101 (E_RNA) where: Base-Base interactions energy: -1331.577 where: short stacking energy: -544.813 Base-Backbone interact. energy: -1.018 local terms energy: -486.414842 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -94.838 flat angles C4'-P-C4' energy: -105.696 flat angles P-C4'-P energy: -64.252 tors. eta vs tors. theta energy: -159.582 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1817.425258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.425258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.391302 (E_RNA) where: Base-Base interactions energy: -1299.360 where: short stacking energy: -525.679 Base-Backbone interact. energy: -0.829 local terms energy: -518.201594 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -78.852 flat angles C4'-P-C4' energy: -117.929 flat angles P-C4'-P energy: -72.089 tors. eta vs tors. theta energy: -165.445 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1764.887048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.887048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.536922 (E_RNA) where: Base-Base interactions energy: -1281.041 where: short stacking energy: -511.722 Base-Backbone interact. energy: -0.820 local terms energy: -484.675542 where: bonds (distance) C4'-P energy: -75.988 bonds (distance) P-C4' energy: -84.055 flat angles C4'-P-C4' energy: -101.618 flat angles P-C4'-P energy: -69.276 tors. eta vs tors. theta energy: -153.739 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1722.367711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.367711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.383038 (E_RNA) where: Base-Base interactions energy: -1236.815 where: short stacking energy: -487.357 Base-Backbone interact. energy: -0.884 local terms energy: -486.683239 where: bonds (distance) C4'-P energy: -88.233 bonds (distance) P-C4' energy: -83.112 flat angles C4'-P-C4' energy: -106.112 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -151.338 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1688.009306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.009306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.468734 (E_RNA) where: Base-Base interactions energy: -1224.853 where: short stacking energy: -488.761 Base-Backbone interact. energy: 0.071 local terms energy: -465.687358 where: bonds (distance) C4'-P energy: -70.421 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -98.833 flat angles P-C4'-P energy: -65.730 tors. eta vs tors. theta energy: -152.983 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: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1676.331663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.331663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.659499 (E_RNA) where: Base-Base interactions energy: -1212.236 where: short stacking energy: -476.704 Base-Backbone interact. energy: 1.155 local terms energy: -467.578526 where: bonds (distance) C4'-P energy: -76.420 bonds (distance) P-C4' energy: -78.450 flat angles C4'-P-C4' energy: -97.047 flat angles P-C4'-P energy: -62.008 tors. eta vs tors. theta energy: -153.654 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1647.463186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.463186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.204641 (E_RNA) where: Base-Base interactions energy: -1206.657 where: short stacking energy: -487.164 Base-Backbone interact. energy: 2.774 local terms energy: -447.321753 where: bonds (distance) C4'-P energy: -68.728 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -107.194 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -145.883 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1973.549186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.549186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.468032 (E_RNA) where: Base-Base interactions energy: -1402.541 where: short stacking energy: -565.291 Base-Backbone interact. energy: -1.518 local terms energy: -570.409929 where: bonds (distance) C4'-P energy: -89.088 bonds (distance) P-C4' energy: -104.440 flat angles C4'-P-C4' energy: -115.575 flat angles P-C4'-P energy: -83.795 tors. eta vs tors. theta energy: -177.511 Dist. restrs. and SS energy: 0.919 (S_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: 165 Temperature: 0.950000 Total energy: -1941.442347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.442347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.146825 (E_RNA) where: Base-Base interactions energy: -1366.109 where: short stacking energy: -551.246 Base-Backbone interact. energy: -1.031 local terms energy: -575.007419 where: bonds (distance) C4'-P energy: -109.361 bonds (distance) P-C4' energy: -90.644 flat angles C4'-P-C4' energy: -119.234 flat angles P-C4'-P energy: -88.367 tors. eta vs tors. theta energy: -167.402 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1897.361412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.361412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.291761 (E_RNA) where: Base-Base interactions energy: -1369.216 where: short stacking energy: -550.790 Base-Backbone interact. energy: -1.158 local terms energy: -528.917426 where: bonds (distance) C4'-P energy: -100.213 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -112.767 flat angles P-C4'-P energy: -79.185 tors. eta vs tors. theta energy: -165.612 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1830.194496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.194496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.540515 (E_RNA) where: Base-Base interactions energy: -1296.807 where: short stacking energy: -526.380 Base-Backbone interact. energy: -0.817 local terms energy: -533.916550 where: bonds (distance) C4'-P energy: -93.887 bonds (distance) P-C4' energy: -86.819 flat angles C4'-P-C4' energy: -107.169 flat angles P-C4'-P energy: -83.595 tors. eta vs tors. theta energy: -162.447 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1806.366929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.366929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.268514 (E_RNA) where: Base-Base interactions energy: -1290.215 where: short stacking energy: -516.858 Base-Backbone interact. energy: 2.705 local terms energy: -519.757775 where: bonds (distance) C4'-P energy: -87.507 bonds (distance) P-C4' energy: -89.965 flat angles C4'-P-C4' energy: -101.243 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -158.747 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. 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: -1764.187774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.187774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.495064 (E_RNA) where: Base-Base interactions energy: -1262.310 where: short stacking energy: -494.301 Base-Backbone interact. energy: 2.610 local terms energy: -505.794646 where: bonds (distance) C4'-P energy: -90.376 bonds (distance) P-C4' energy: -99.089 flat angles C4'-P-C4' energy: -94.857 flat angles P-C4'-P energy: -73.277 tors. eta vs tors. theta energy: -148.196 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1711.787930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.787930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.628831 (E_RNA) where: Base-Base interactions energy: -1242.611 where: short stacking energy: -492.534 Base-Backbone interact. energy: 0.039 local terms energy: -471.056619 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -82.471 flat angles C4'-P-C4' energy: -97.321 flat angles P-C4'-P energy: -73.081 tors. eta vs tors. theta energy: -147.236 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: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1700.031796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.031796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.935948 (E_RNA) where: Base-Base interactions energy: -1227.487 where: short stacking energy: -496.486 Base-Backbone interact. energy: 1.062 local terms energy: -475.510185 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -71.145 flat angles C4'-P-C4' energy: -109.909 flat angles P-C4'-P energy: -68.717 tors. eta vs tors. theta energy: -156.619 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1657.996705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.996705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.314164 (E_RNA) where: Base-Base interactions energy: -1187.745 where: short stacking energy: -456.647 Base-Backbone interact. energy: -1.696 local terms energy: -470.872929 where: bonds (distance) C4'-P energy: -82.336 bonds (distance) P-C4' energy: -83.691 flat angles C4'-P-C4' energy: -85.922 flat angles P-C4'-P energy: -77.512 tors. eta vs tors. theta energy: -141.411 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1685.712370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.712370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.706148 (E_RNA) where: Base-Base interactions energy: -1214.783 where: short stacking energy: -471.512 Base-Backbone interact. energy: -0.748 local terms energy: -472.175802 where: bonds (distance) C4'-P energy: -83.024 bonds (distance) P-C4' energy: -73.022 flat angles C4'-P-C4' energy: -102.938 flat angles P-C4'-P energy: -55.591 tors. eta vs tors. theta energy: -157.600 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1964.534722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.534722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.451537 (E_RNA) where: Base-Base interactions energy: -1380.124 where: short stacking energy: -576.069 Base-Backbone interact. energy: -0.372 local terms energy: -584.955081 where: bonds (distance) C4'-P energy: -101.428 bonds (distance) P-C4' energy: -89.970 flat angles C4'-P-C4' energy: -120.397 flat angles P-C4'-P energy: -87.214 tors. eta vs tors. theta energy: -185.947 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1928.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.504427 (E_RNA) where: Base-Base interactions energy: -1381.491 where: short stacking energy: -547.764 Base-Backbone interact. energy: -1.765 local terms energy: -546.247925 where: bonds (distance) C4'-P energy: -90.197 bonds (distance) P-C4' energy: -98.147 flat angles C4'-P-C4' energy: -104.098 flat angles P-C4'-P energy: -80.746 tors. eta vs tors. theta energy: -173.060 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1873.829678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.829678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.376496 (E_RNA) where: Base-Base interactions energy: -1326.482 where: short stacking energy: -536.331 Base-Backbone interact. energy: -1.721 local terms energy: -547.173164 where: bonds (distance) C4'-P energy: -86.835 bonds (distance) P-C4' energy: -107.571 flat angles C4'-P-C4' energy: -104.929 flat angles P-C4'-P energy: -78.219 tors. eta vs tors. theta energy: -169.620 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1831.782839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.782839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.502301 (E_RNA) where: Base-Base interactions energy: -1321.466 where: short stacking energy: -525.137 Base-Backbone interact. energy: -0.978 local terms energy: -511.057707 where: bonds (distance) C4'-P energy: -83.768 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -102.716 flat angles P-C4'-P energy: -75.853 tors. eta vs tors. theta energy: -155.278 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1823.537729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.537729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.371329 (E_RNA) where: Base-Base interactions energy: -1287.274 where: short stacking energy: -505.171 Base-Backbone interact. energy: 1.687 local terms energy: -538.784011 where: bonds (distance) C4'-P energy: -89.305 bonds (distance) P-C4' energy: -93.637 flat angles C4'-P-C4' energy: -113.514 flat angles P-C4'-P energy: -80.329 tors. eta vs tors. theta energy: -161.999 Dist. restrs. and SS energy: 0.834 (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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1755.928205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.928205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.436703 (E_RNA) where: Base-Base interactions energy: -1274.518 where: short stacking energy: -487.172 Base-Backbone interact. energy: 0.696 local terms energy: -483.614340 where: bonds (distance) C4'-P energy: -78.479 bonds (distance) P-C4' energy: -77.697 flat angles C4'-P-C4' energy: -105.469 flat angles P-C4'-P energy: -71.382 tors. eta vs tors. theta energy: -150.589 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1746.718101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.718101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.402848 (E_RNA) where: Base-Base interactions energy: -1261.217 where: short stacking energy: -500.215 Base-Backbone interact. energy: -0.621 local terms energy: -486.564765 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -85.124 flat angles C4'-P-C4' energy: -103.866 flat angles P-C4'-P energy: -71.260 tors. eta vs tors. theta energy: -161.237 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1709.664130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.664130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.372625 (E_RNA) where: Base-Base interactions energy: -1230.489 where: short stacking energy: -493.708 Base-Backbone interact. energy: 0.118 local terms energy: -481.001856 where: bonds (distance) C4'-P energy: -77.822 bonds (distance) P-C4' energy: -83.943 flat angles C4'-P-C4' energy: -101.293 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -154.003 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1684.460362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.460362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.280532 (E_RNA) where: Base-Base interactions energy: -1199.395 where: short stacking energy: -483.977 Base-Backbone interact. energy: -0.178 local terms energy: -486.707666 where: bonds (distance) C4'-P energy: -76.041 bonds (distance) P-C4' energy: -84.180 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -156.335 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1612.531212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.531212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.175867 (E_RNA) where: Base-Base interactions energy: -1170.171 where: short stacking energy: -459.460 Base-Backbone interact. energy: 1.232 local terms energy: -445.236778 where: bonds (distance) C4'-P energy: -89.501 bonds (distance) P-C4' energy: -75.974 flat angles C4'-P-C4' energy: -88.244 flat angles P-C4'-P energy: -54.195 tors. eta vs tors. theta energy: -137.324 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1978.405342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.405342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.123125 (E_RNA) where: Base-Base interactions energy: -1412.321 where: short stacking energy: -575.966 Base-Backbone interact. energy: -0.730 local terms energy: -566.072326 where: bonds (distance) C4'-P energy: -93.066 bonds (distance) P-C4' energy: -91.779 flat angles C4'-P-C4' energy: -120.924 flat angles P-C4'-P energy: -80.446 tors. eta vs tors. theta energy: -179.856 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1913.188083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.188083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.043616 (E_RNA) where: Base-Base interactions energy: -1364.534 where: short stacking energy: -552.762 Base-Backbone interact. energy: -0.691 local terms energy: -548.818416 where: bonds (distance) C4'-P energy: -73.595 bonds (distance) P-C4' energy: -99.586 flat angles C4'-P-C4' energy: -119.983 flat angles P-C4'-P energy: -86.250 tors. eta vs tors. theta energy: -169.405 Dist. restrs. and SS energy: 0.856 (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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1909.377627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.377627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.345217 (E_RNA) where: Base-Base interactions energy: -1373.598 where: short stacking energy: -559.123 Base-Backbone interact. energy: 0.266 local terms energy: -537.012897 where: bonds (distance) C4'-P energy: -88.456 bonds (distance) P-C4' energy: -90.494 flat angles C4'-P-C4' energy: -107.769 flat angles P-C4'-P energy: -79.316 tors. eta vs tors. theta energy: -170.977 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1842.667497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.667497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.165041 (E_RNA) where: Base-Base interactions energy: -1302.959 where: short stacking energy: -541.652 Base-Backbone interact. energy: -1.221 local terms energy: -539.985290 where: bonds (distance) C4'-P energy: -97.165 bonds (distance) P-C4' energy: -93.683 flat angles C4'-P-C4' energy: -104.991 flat angles P-C4'-P energy: -82.940 tors. eta vs tors. theta energy: -161.206 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1805.559425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.559425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.202881 (E_RNA) where: Base-Base interactions energy: -1291.393 where: short stacking energy: -511.893 Base-Backbone interact. energy: -1.513 local terms energy: -513.297127 where: bonds (distance) C4'-P energy: -87.967 bonds (distance) P-C4' energy: -79.232 flat angles C4'-P-C4' energy: -108.385 flat angles P-C4'-P energy: -79.527 tors. eta vs tors. theta energy: -158.187 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1758.075403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.075403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.108922 (E_RNA) where: Base-Base interactions energy: -1264.036 where: short stacking energy: -490.438 Base-Backbone interact. energy: -0.407 local terms energy: -495.666084 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -96.064 flat angles C4'-P-C4' energy: -108.620 flat angles P-C4'-P energy: -64.646 tors. eta vs tors. theta energy: -156.765 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1740.788314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.788314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.525915 (E_RNA) where: Base-Base interactions energy: -1259.620 where: short stacking energy: -497.203 Base-Backbone interact. energy: -1.375 local terms energy: -481.530681 where: bonds (distance) C4'-P energy: -77.830 bonds (distance) P-C4' energy: -86.904 flat angles C4'-P-C4' energy: -105.646 flat angles P-C4'-P energy: -65.316 tors. eta vs tors. theta energy: -145.834 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1701.502407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.502407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.009627 (E_RNA) where: Base-Base interactions energy: -1230.975 where: short stacking energy: -494.063 Base-Backbone interact. energy: -1.182 local terms energy: -471.852620 where: bonds (distance) C4'-P energy: -76.497 bonds (distance) P-C4' energy: -84.965 flat angles C4'-P-C4' energy: -98.848 flat angles P-C4'-P energy: -66.825 tors. eta vs tors. theta energy: -144.718 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1669.845500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.845500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.895911 (E_RNA) where: Base-Base interactions energy: -1229.805 where: short stacking energy: -469.392 Base-Backbone interact. energy: -0.913 local terms energy: -440.177873 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -82.601 flat angles P-C4'-P energy: -70.156 tors. eta vs tors. theta energy: -143.104 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1644.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.827221 (E_RNA) where: Base-Base interactions energy: -1208.337 where: short stacking energy: -462.748 Base-Backbone interact. energy: 0.731 local terms energy: -439.221384 where: bonds (distance) C4'-P energy: -77.759 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -93.377 flat angles P-C4'-P energy: -58.894 tors. eta vs tors. theta energy: -148.925 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1970.917006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.917006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.698696 (E_RNA) where: Base-Base interactions energy: -1409.205 where: short stacking energy: -587.054 Base-Backbone interact. energy: -0.863 local terms energy: -561.631205 where: bonds (distance) C4'-P energy: -91.446 bonds (distance) P-C4' energy: -93.197 flat angles C4'-P-C4' energy: -112.793 flat angles P-C4'-P energy: -76.867 tors. eta vs tors. theta energy: -187.327 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1911.533661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.533661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.745750 (E_RNA) where: Base-Base interactions energy: -1374.774 where: short stacking energy: -568.020 Base-Backbone interact. energy: -0.035 local terms energy: -537.936564 where: bonds (distance) C4'-P energy: -100.398 bonds (distance) P-C4' energy: -78.277 flat angles C4'-P-C4' energy: -107.821 flat angles P-C4'-P energy: -78.012 tors. eta vs tors. theta energy: -173.430 Dist. restrs. and SS energy: 1.212 (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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1897.389207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.389207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.913703 (E_RNA) where: Base-Base interactions energy: -1377.861 where: short stacking energy: -545.542 Base-Backbone interact. energy: 2.336 local terms energy: -522.388937 where: bonds (distance) C4'-P energy: -81.233 bonds (distance) P-C4' energy: -78.867 flat angles C4'-P-C4' energy: -115.911 flat angles P-C4'-P energy: -79.034 tors. eta vs tors. theta energy: -167.344 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1846.838106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.838106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.820841 (E_RNA) where: Base-Base interactions energy: -1305.511 where: short stacking energy: -524.705 Base-Backbone interact. energy: 0.499 local terms energy: -542.809028 where: bonds (distance) C4'-P energy: -105.702 bonds (distance) P-C4' energy: -86.301 flat angles C4'-P-C4' energy: -107.728 flat angles P-C4'-P energy: -78.478 tors. eta vs tors. theta energy: -164.599 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1804.343442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.343442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.402282 (E_RNA) where: Base-Base interactions energy: -1302.504 where: short stacking energy: -518.345 Base-Backbone interact. energy: -0.557 local terms energy: -502.341616 where: bonds (distance) C4'-P energy: -76.032 bonds (distance) P-C4' energy: -89.378 flat angles C4'-P-C4' energy: -106.593 flat angles P-C4'-P energy: -77.283 tors. eta vs tors. theta energy: -153.056 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1760.918965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.918965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.140516 (E_RNA) where: Base-Base interactions energy: -1275.334 where: short stacking energy: -510.270 Base-Backbone interact. energy: -0.364 local terms energy: -486.442551 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -87.692 flat angles C4'-P-C4' energy: -99.573 flat angles P-C4'-P energy: -73.926 tors. eta vs tors. theta energy: -156.055 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1709.378889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.378889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.250138 (E_RNA) where: Base-Base interactions energy: -1228.771 where: short stacking energy: -482.688 Base-Backbone interact. energy: -0.084 local terms energy: -482.395881 where: bonds (distance) C4'-P energy: -88.490 bonds (distance) P-C4' energy: -85.495 flat angles C4'-P-C4' energy: -97.595 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -152.556 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1704.357848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.357848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.667671 (E_RNA) where: Base-Base interactions energy: -1221.359 where: short stacking energy: -484.203 Base-Backbone interact. energy: -0.872 local terms energy: -484.436453 where: bonds (distance) C4'-P energy: -81.849 bonds (distance) P-C4' energy: -85.524 flat angles C4'-P-C4' energy: -97.714 flat angles P-C4'-P energy: -74.583 tors. eta vs tors. theta energy: -144.768 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1658.315801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.315801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.167864 (E_RNA) where: Base-Base interactions energy: -1211.630 where: short stacking energy: -486.353 Base-Backbone interact. energy: -0.626 local terms energy: -447.911531 where: bonds (distance) C4'-P energy: -65.448 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -91.366 flat angles P-C4'-P energy: -68.104 tors. eta vs tors. theta energy: -150.668 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1638.372507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.372507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.228933 (E_RNA) where: Base-Base interactions energy: -1192.802 where: short stacking energy: -461.960 Base-Backbone interact. energy: -0.225 local terms energy: -447.201916 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -78.089 flat angles C4'-P-C4' energy: -100.357 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -144.441 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1958.207526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.639296 (E_RNA) where: Base-Base interactions energy: -1396.892 where: short stacking energy: -558.155 Base-Backbone interact. energy: 3.741 local terms energy: -566.488902 where: bonds (distance) C4'-P energy: -92.819 bonds (distance) P-C4' energy: -97.232 flat angles C4'-P-C4' energy: -112.949 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -180.779 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1903.335819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.335819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.184685 (E_RNA) where: Base-Base interactions energy: -1357.276 where: short stacking energy: -559.733 Base-Backbone interact. energy: -1.162 local terms energy: -545.746945 where: bonds (distance) C4'-P energy: -86.489 bonds (distance) P-C4' energy: -104.921 flat angles C4'-P-C4' energy: -109.233 flat angles P-C4'-P energy: -75.673 tors. eta vs tors. theta energy: -169.431 Dist. restrs. and SS energy: 0.849 (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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1909.582456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.582456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.305992 (E_RNA) where: Base-Base interactions energy: -1372.394 where: short stacking energy: -542.895 Base-Backbone interact. energy: 2.654 local terms energy: -540.565786 where: bonds (distance) C4'-P energy: -93.463 bonds (distance) P-C4' energy: -90.580 flat angles C4'-P-C4' energy: -112.035 flat angles P-C4'-P energy: -74.691 tors. eta vs tors. theta energy: -169.797 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1837.310104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.310104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.270829 (E_RNA) where: Base-Base interactions energy: -1308.636 where: short stacking energy: -543.756 Base-Backbone interact. energy: -0.089 local terms energy: -529.545768 where: bonds (distance) C4'-P energy: -74.286 bonds (distance) P-C4' energy: -87.928 flat angles C4'-P-C4' energy: -111.409 flat angles P-C4'-P energy: -84.885 tors. eta vs tors. theta energy: -171.038 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1804.956561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.956561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.715252 (E_RNA) where: Base-Base interactions energy: -1286.589 where: short stacking energy: -519.197 Base-Backbone interact. energy: -2.495 local terms energy: -516.631234 where: bonds (distance) C4'-P energy: -86.406 bonds (distance) P-C4' energy: -83.061 flat angles C4'-P-C4' energy: -112.907 flat angles P-C4'-P energy: -69.621 tors. eta vs tors. theta energy: -164.636 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1774.420972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.420972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.310331 (E_RNA) where: Base-Base interactions energy: -1279.780 where: short stacking energy: -499.957 Base-Backbone interact. energy: 0.220 local terms energy: -496.750157 where: bonds (distance) C4'-P energy: -81.907 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -105.791 flat angles P-C4'-P energy: -71.494 tors. eta vs tors. theta energy: -157.925 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1735.623077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.623077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.529656 (E_RNA) where: Base-Base interactions energy: -1233.904 where: short stacking energy: -498.379 Base-Backbone interact. energy: -1.206 local terms energy: -502.420309 where: bonds (distance) C4'-P energy: -90.566 bonds (distance) P-C4' energy: -82.492 flat angles C4'-P-C4' energy: -107.258 flat angles P-C4'-P energy: -65.749 tors. eta vs tors. theta energy: -156.357 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1691.828472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.828472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.486343 (E_RNA) where: Base-Base interactions energy: -1217.684 where: short stacking energy: -469.312 Base-Backbone interact. energy: -1.049 local terms energy: -474.753073 where: bonds (distance) C4'-P energy: -73.075 bonds (distance) P-C4' energy: -79.124 flat angles C4'-P-C4' energy: -105.582 flat angles P-C4'-P energy: -64.001 tors. eta vs tors. theta energy: -152.972 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1665.924394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.924394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.299878 (E_RNA) where: Base-Base interactions energy: -1208.763 where: short stacking energy: -471.951 Base-Backbone interact. energy: 4.612 local terms energy: -464.149225 where: bonds (distance) C4'-P energy: -75.358 bonds (distance) P-C4' energy: -78.149 flat angles C4'-P-C4' energy: -103.292 flat angles P-C4'-P energy: -58.501 tors. eta vs tors. theta energy: -148.849 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1652.749952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.749952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.509272 (E_RNA) where: Base-Base interactions energy: -1200.048 where: short stacking energy: -466.448 Base-Backbone interact. energy: -1.495 local terms energy: -452.966299 where: bonds (distance) C4'-P energy: -76.463 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -100.897 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -146.876 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1965.209196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.209196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.113769 (E_RNA) where: Base-Base interactions energy: -1396.938 where: short stacking energy: -566.882 Base-Backbone interact. energy: -0.831 local terms energy: -568.344857 where: bonds (distance) C4'-P energy: -98.165 bonds (distance) P-C4' energy: -96.065 flat angles C4'-P-C4' energy: -118.965 flat angles P-C4'-P energy: -77.450 tors. eta vs tors. theta energy: -177.699 Dist. restrs. and SS energy: 0.905 (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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1940.128728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.128728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.855150 (E_RNA) where: Base-Base interactions energy: -1391.988 where: short stacking energy: -543.373 Base-Backbone interact. energy: 2.337 local terms energy: -551.203321 where: bonds (distance) C4'-P energy: -84.749 bonds (distance) P-C4' energy: -92.065 flat angles C4'-P-C4' energy: -121.761 flat angles P-C4'-P energy: -79.626 tors. eta vs tors. theta energy: -173.001 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1856.370201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.370201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.744613 (E_RNA) where: Base-Base interactions energy: -1329.252 where: short stacking energy: -539.189 Base-Backbone interact. energy: -0.290 local terms energy: -528.202742 where: bonds (distance) C4'-P energy: -87.177 bonds (distance) P-C4' energy: -97.063 flat angles C4'-P-C4' energy: -111.638 flat angles P-C4'-P energy: -78.247 tors. eta vs tors. theta energy: -154.078 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1870.326944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.326944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.677137 (E_RNA) where: Base-Base interactions energy: -1364.261 where: short stacking energy: -552.854 Base-Backbone interact. energy: -1.444 local terms energy: -505.972595 where: bonds (distance) C4'-P energy: -82.394 bonds (distance) P-C4' energy: -88.710 flat angles C4'-P-C4' energy: -110.727 flat angles P-C4'-P energy: -65.416 tors. eta vs tors. theta energy: -158.725 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1803.525901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.525901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.523759 (E_RNA) where: Base-Base interactions energy: -1300.210 where: short stacking energy: -524.117 Base-Backbone interact. energy: -0.893 local terms energy: -504.421392 where: bonds (distance) C4'-P energy: -81.463 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -111.420 flat angles P-C4'-P energy: -72.379 tors. eta vs tors. theta energy: -155.762 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1754.421675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.421675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.135266 (E_RNA) where: Base-Base interactions energy: -1248.574 where: short stacking energy: -488.051 Base-Backbone interact. energy: -0.327 local terms energy: -507.234949 where: bonds (distance) C4'-P energy: -97.229 bonds (distance) P-C4' energy: -90.317 flat angles C4'-P-C4' energy: -99.344 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -153.383 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1726.115532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.115532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.072343 (E_RNA) where: Base-Base interactions energy: -1261.506 where: short stacking energy: -505.303 Base-Backbone interact. energy: -0.002 local terms energy: -466.564314 where: bonds (distance) C4'-P energy: -75.721 bonds (distance) P-C4' energy: -80.354 flat angles C4'-P-C4' energy: -91.280 flat angles P-C4'-P energy: -63.370 tors. eta vs tors. theta energy: -155.839 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1697.523311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.523311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.105625 (E_RNA) where: Base-Base interactions energy: -1219.169 where: short stacking energy: -478.617 Base-Backbone interact. energy: -0.460 local terms energy: -480.477387 where: bonds (distance) C4'-P energy: -83.372 bonds (distance) P-C4' energy: -85.564 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -74.807 tors. eta vs tors. theta energy: -148.279 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1669.843544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.843544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.580748 (E_RNA) where: Base-Base interactions energy: -1221.482 where: short stacking energy: -471.066 Base-Backbone interact. energy: -1.097 local terms energy: -450.001070 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -85.210 flat angles C4'-P-C4' energy: -89.483 flat angles P-C4'-P energy: -66.132 tors. eta vs tors. theta energy: -141.827 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1645.840558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.840558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.889349 (E_RNA) where: Base-Base interactions energy: -1188.949 where: short stacking energy: -469.866 Base-Backbone interact. energy: -0.782 local terms energy: -458.158607 where: bonds (distance) C4'-P energy: -88.446 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -91.606 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -145.061 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1948.815250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.815250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.555818 (E_RNA) where: Base-Base interactions energy: -1391.316 where: short stacking energy: -568.522 Base-Backbone interact. energy: 1.406 local terms energy: -559.645817 where: bonds (distance) C4'-P energy: -90.605 bonds (distance) P-C4' energy: -99.441 flat angles C4'-P-C4' energy: -116.981 flat angles P-C4'-P energy: -79.338 tors. eta vs tors. theta energy: -173.280 Dist. restrs. and SS energy: 0.741 (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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1916.553518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.553518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.691948 (E_RNA) where: Base-Base interactions energy: -1371.950 where: short stacking energy: -553.118 Base-Backbone interact. energy: -0.647 local terms energy: -545.094693 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -110.944 flat angles P-C4'-P energy: -84.015 tors. eta vs tors. theta energy: -175.842 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1863.594942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.594942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.164599 (E_RNA) where: Base-Base interactions energy: -1328.891 where: short stacking energy: -531.376 Base-Backbone interact. energy: 1.687 local terms energy: -537.960848 where: bonds (distance) C4'-P energy: -94.241 bonds (distance) P-C4' energy: -93.563 flat angles C4'-P-C4' energy: -111.145 flat angles P-C4'-P energy: -81.664 tors. eta vs tors. theta energy: -157.349 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1858.139882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.139882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.225098 (E_RNA) where: Base-Base interactions energy: -1343.108 where: short stacking energy: -536.384 Base-Backbone interact. energy: 0.730 local terms energy: -516.847343 where: bonds (distance) C4'-P energy: -73.056 bonds (distance) P-C4' energy: -93.550 flat angles C4'-P-C4' energy: -105.267 flat angles P-C4'-P energy: -82.564 tors. eta vs tors. theta energy: -162.411 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1825.286421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.286421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.826037 (E_RNA) where: Base-Base interactions energy: -1314.255 where: short stacking energy: -541.129 Base-Backbone interact. energy: -0.492 local terms energy: -512.078568 where: bonds (distance) C4'-P energy: -92.459 bonds (distance) P-C4' energy: -90.583 flat angles C4'-P-C4' energy: -100.373 flat angles P-C4'-P energy: -73.077 tors. eta vs tors. theta energy: -155.586 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1763.075642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.075642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.536546 (E_RNA) where: Base-Base interactions energy: -1252.928 where: short stacking energy: -480.033 Base-Backbone interact. energy: -0.309 local terms energy: -511.298877 where: bonds (distance) C4'-P energy: -88.085 bonds (distance) P-C4' energy: -99.226 flat angles C4'-P-C4' energy: -105.023 flat angles P-C4'-P energy: -69.423 tors. eta vs tors. theta energy: -149.542 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1731.997870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.997870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.293685 (E_RNA) where: Base-Base interactions energy: -1268.841 where: short stacking energy: -507.641 Base-Backbone interact. energy: 1.278 local terms energy: -465.730861 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -99.371 flat angles P-C4'-P energy: -66.054 tors. eta vs tors. theta energy: -163.726 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1705.997027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.997027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.108604 (E_RNA) where: Base-Base interactions energy: -1235.942 where: short stacking energy: -485.523 Base-Backbone interact. energy: 0.864 local terms energy: -476.030160 where: bonds (distance) C4'-P energy: -75.398 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -104.682 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -160.605 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1671.784799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.784799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.559952 (E_RNA) where: Base-Base interactions energy: -1222.391 where: short stacking energy: -470.543 Base-Backbone interact. energy: 0.017 local terms energy: -451.185276 where: bonds (distance) C4'-P energy: -82.771 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -88.952 flat angles P-C4'-P energy: -67.245 tors. eta vs tors. theta energy: -150.361 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1655.296059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.296059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.810545 (E_RNA) where: Base-Base interactions energy: -1193.601 where: short stacking energy: -467.182 Base-Backbone interact. energy: 1.665 local terms energy: -464.874662 where: bonds (distance) C4'-P energy: -80.211 bonds (distance) P-C4' energy: -77.002 flat angles C4'-P-C4' energy: -103.965 flat angles P-C4'-P energy: -58.326 tors. eta vs tors. theta energy: -145.370 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1962.439519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.439519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.449692 (E_RNA) where: Base-Base interactions energy: -1399.430 where: short stacking energy: -576.229 Base-Backbone interact. energy: 0.382 local terms energy: -564.402079 where: bonds (distance) C4'-P energy: -88.657 bonds (distance) P-C4' energy: -100.676 flat angles C4'-P-C4' energy: -116.156 flat angles P-C4'-P energy: -82.909 tors. eta vs tors. theta energy: -176.004 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1922.322865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.322865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.466569 (E_RNA) where: Base-Base interactions energy: -1370.167 where: short stacking energy: -555.030 Base-Backbone interact. energy: -0.684 local terms energy: -552.615501 where: bonds (distance) C4'-P energy: -103.263 bonds (distance) P-C4' energy: -96.067 flat angles C4'-P-C4' energy: -110.315 flat angles P-C4'-P energy: -78.414 tors. eta vs tors. theta energy: -164.558 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1889.386241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.386241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.648333 (E_RNA) where: Base-Base interactions energy: -1351.188 where: short stacking energy: -525.640 Base-Backbone interact. energy: -0.493 local terms energy: -538.967497 where: bonds (distance) C4'-P energy: -92.127 bonds (distance) P-C4' energy: -92.412 flat angles C4'-P-C4' energy: -116.938 flat angles P-C4'-P energy: -75.847 tors. eta vs tors. theta energy: -161.644 Dist. restrs. and SS energy: 1.262 (S_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: 172 Temperature: 1.050000 Total energy: -1852.055705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.055705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.050863 (E_RNA) where: Base-Base interactions energy: -1319.289 where: short stacking energy: -530.194 Base-Backbone interact. energy: -0.697 local terms energy: -533.064565 where: bonds (distance) C4'-P energy: -99.245 bonds (distance) P-C4' energy: -86.286 flat angles C4'-P-C4' energy: -105.108 flat angles P-C4'-P energy: -73.545 tors. eta vs tors. theta energy: -168.882 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1778.894977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.894977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.531547 (E_RNA) where: Base-Base interactions energy: -1279.445 where: short stacking energy: -513.809 Base-Backbone interact. energy: 0.367 local terms energy: -501.453550 where: bonds (distance) C4'-P energy: -89.732 bonds (distance) P-C4' energy: -85.088 flat angles C4'-P-C4' energy: -101.796 flat angles P-C4'-P energy: -73.521 tors. eta vs tors. theta energy: -151.317 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1756.453012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.453012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.837030 (E_RNA) where: Base-Base interactions energy: -1266.831 where: short stacking energy: -503.396 Base-Backbone interact. energy: -0.432 local terms energy: -490.573779 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -87.977 flat angles C4'-P-C4' energy: -111.712 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -145.870 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1733.314893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.314893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.999318 (E_RNA) where: Base-Base interactions energy: -1241.453 where: short stacking energy: -485.569 Base-Backbone interact. energy: -0.778 local terms energy: -492.768810 where: bonds (distance) C4'-P energy: -81.401 bonds (distance) P-C4' energy: -86.879 flat angles C4'-P-C4' energy: -98.362 flat angles P-C4'-P energy: -76.417 tors. eta vs tors. theta energy: -149.710 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1689.239362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.239362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.280270 (E_RNA) where: Base-Base interactions energy: -1204.506 where: short stacking energy: -471.672 Base-Backbone interact. energy: -2.164 local terms energy: -484.610685 where: bonds (distance) C4'-P energy: -90.586 bonds (distance) P-C4' energy: -79.652 flat angles C4'-P-C4' energy: -99.833 flat angles P-C4'-P energy: -70.999 tors. eta vs tors. theta energy: -143.540 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1674.554911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.554911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.403385 (E_RNA) where: Base-Base interactions energy: -1205.622 where: short stacking energy: -472.744 Base-Backbone interact. energy: -1.133 local terms energy: -470.649050 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -93.975 flat angles C4'-P-C4' energy: -100.861 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -154.427 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1639.573796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.573796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.869099 (E_RNA) where: Base-Base interactions energy: -1205.363 where: short stacking energy: -462.677 Base-Backbone interact. energy: -1.046 local terms energy: -435.460262 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -84.231 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -140.631 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1960.302267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.302267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.369724 (E_RNA) where: Base-Base interactions energy: -1394.692 where: short stacking energy: -573.804 Base-Backbone interact. energy: -1.581 local terms energy: -565.096784 where: bonds (distance) C4'-P energy: -93.806 bonds (distance) P-C4' energy: -102.208 flat angles C4'-P-C4' energy: -110.181 flat angles P-C4'-P energy: -86.076 tors. eta vs tors. theta energy: -172.826 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1921.905739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.905739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.276020 (E_RNA) where: Base-Base interactions energy: -1390.491 where: short stacking energy: -567.067 Base-Backbone interact. energy: -1.723 local terms energy: -531.061192 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -85.058 flat angles C4'-P-C4' energy: -114.700 flat angles P-C4'-P energy: -79.792 tors. eta vs tors. theta energy: -176.150 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1895.362807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.362807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.178370 (E_RNA) where: Base-Base interactions energy: -1351.514 where: short stacking energy: -546.796 Base-Backbone interact. energy: -0.747 local terms energy: -544.917792 where: bonds (distance) C4'-P energy: -91.536 bonds (distance) P-C4' energy: -100.898 flat angles C4'-P-C4' energy: -122.901 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -166.079 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: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1854.264018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.264018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.371629 (E_RNA) where: Base-Base interactions energy: -1342.329 where: short stacking energy: -533.679 Base-Backbone interact. energy: 0.838 local terms energy: -513.880656 where: bonds (distance) C4'-P energy: -73.058 bonds (distance) P-C4' energy: -82.236 flat angles C4'-P-C4' energy: -117.318 flat angles P-C4'-P energy: -74.173 tors. eta vs tors. theta energy: -167.096 Dist. restrs. and SS energy: 1.108 (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: 173 Temperature: 1.100000 Total energy: -1781.904152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.904152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.099633 (E_RNA) where: Base-Base interactions energy: -1273.523 where: short stacking energy: -508.625 Base-Backbone interact. energy: -0.615 local terms energy: -508.960964 where: bonds (distance) C4'-P energy: -78.700 bonds (distance) P-C4' energy: -96.331 flat angles C4'-P-C4' energy: -105.073 flat angles P-C4'-P energy: -73.517 tors. eta vs tors. theta energy: -155.340 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1765.362171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.362171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.241292 (E_RNA) where: Base-Base interactions energy: -1257.438 where: short stacking energy: -496.834 Base-Backbone interact. energy: 2.171 local terms energy: -511.974474 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -93.886 flat angles C4'-P-C4' energy: -104.742 flat angles P-C4'-P energy: -73.906 tors. eta vs tors. theta energy: -162.077 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1731.107352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.107352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.212440 (E_RNA) where: Base-Base interactions energy: -1269.828 where: short stacking energy: -496.444 Base-Backbone interact. energy: -0.367 local terms energy: -462.017261 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -79.416 flat angles C4'-P-C4' energy: -99.359 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -148.761 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1687.945255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.945255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.539100 (E_RNA) where: Base-Base interactions energy: -1203.298 where: short stacking energy: -481.133 Base-Backbone interact. energy: -0.631 local terms energy: -485.610492 where: bonds (distance) C4'-P energy: -87.639 bonds (distance) P-C4' energy: -90.369 flat angles C4'-P-C4' energy: -93.528 flat angles P-C4'-P energy: -64.436 tors. eta vs tors. theta energy: -149.638 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1645.407474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.407474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.729826 (E_RNA) where: Base-Base interactions energy: -1172.212 where: short stacking energy: -454.305 Base-Backbone interact. energy: -0.497 local terms energy: -475.021250 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -81.055 flat angles C4'-P-C4' energy: -91.799 flat angles P-C4'-P energy: -69.968 tors. eta vs tors. theta energy: -154.972 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1635.167517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.167517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.403673 (E_RNA) where: Base-Base interactions energy: -1203.473 where: short stacking energy: -463.079 Base-Backbone interact. energy: 3.170 local terms energy: -436.100889 where: bonds (distance) C4'-P energy: -77.104 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -93.021 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -141.211 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1944.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.442274 (E_RNA) where: Base-Base interactions energy: -1376.099 where: short stacking energy: -562.346 Base-Backbone interact. energy: -1.185 local terms energy: -568.158733 where: bonds (distance) C4'-P energy: -100.688 bonds (distance) P-C4' energy: -97.155 flat angles C4'-P-C4' energy: -118.447 flat angles P-C4'-P energy: -82.676 tors. eta vs tors. theta energy: -169.192 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1927.794863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.794863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.754392 (E_RNA) where: Base-Base interactions energy: -1339.261 where: short stacking energy: -527.641 Base-Backbone interact. energy: -0.887 local terms energy: -588.605717 where: bonds (distance) C4'-P energy: -100.429 bonds (distance) P-C4' energy: -109.996 flat angles C4'-P-C4' energy: -122.699 flat angles P-C4'-P energy: -84.734 tors. eta vs tors. theta energy: -170.748 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1924.027673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.027673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.895413 (E_RNA) where: Base-Base interactions energy: -1382.619 where: short stacking energy: -546.397 Base-Backbone interact. energy: -0.851 local terms energy: -541.425330 where: bonds (distance) C4'-P energy: -91.158 bonds (distance) P-C4' energy: -95.823 flat angles C4'-P-C4' energy: -115.303 flat angles P-C4'-P energy: -80.846 tors. eta vs tors. theta energy: -158.296 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1855.907011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.907011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.177467 (E_RNA) where: Base-Base interactions energy: -1308.665 where: short stacking energy: -528.737 Base-Backbone interact. energy: -0.762 local terms energy: -547.750434 where: bonds (distance) C4'-P energy: -98.101 bonds (distance) P-C4' energy: -91.047 flat angles C4'-P-C4' energy: -108.242 flat angles P-C4'-P energy: -80.919 tors. eta vs tors. theta energy: -169.441 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1863.819314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.819314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.882102 (E_RNA) where: Base-Base interactions energy: -1319.277 where: short stacking energy: -525.257 Base-Backbone interact. energy: -1.781 local terms energy: -543.823557 where: bonds (distance) C4'-P energy: -91.030 bonds (distance) P-C4' energy: -93.491 flat angles C4'-P-C4' energy: -114.011 flat angles P-C4'-P energy: -82.779 tors. eta vs tors. theta energy: -162.512 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1736.324705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.324705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.309721 (E_RNA) where: Base-Base interactions energy: -1251.952 where: short stacking energy: -499.114 Base-Backbone interact. energy: -0.934 local terms energy: -485.423554 where: bonds (distance) C4'-P energy: -78.221 bonds (distance) P-C4' energy: -87.211 flat angles C4'-P-C4' energy: -96.406 flat angles P-C4'-P energy: -71.557 tors. eta vs tors. theta energy: -152.029 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1743.076468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.076468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.118485 (E_RNA) where: Base-Base interactions energy: -1276.985 where: short stacking energy: -499.616 Base-Backbone interact. energy: -1.004 local terms energy: -466.129538 where: bonds (distance) C4'-P energy: -83.634 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -97.225 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -147.590 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1711.672615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.672615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.667388 (E_RNA) where: Base-Base interactions energy: -1210.653 where: short stacking energy: -470.880 Base-Backbone interact. energy: -1.909 local terms energy: -501.105951 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -89.212 flat angles C4'-P-C4' energy: -106.566 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -147.377 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1686.648615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.648615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.798598 (E_RNA) where: Base-Base interactions energy: -1190.648 where: short stacking energy: -465.921 Base-Backbone interact. energy: 0.462 local terms energy: -498.612705 where: bonds (distance) C4'-P energy: -85.567 bonds (distance) P-C4' energy: -95.344 flat angles C4'-P-C4' energy: -104.156 flat angles P-C4'-P energy: -67.651 tors. eta vs tors. theta energy: -145.894 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1661.246961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.246961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.916306 (E_RNA) where: Base-Base interactions energy: -1208.145 where: short stacking energy: -467.651 Base-Backbone interact. energy: -2.033 local terms energy: -453.738290 where: bonds (distance) C4'-P energy: -74.478 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -105.465 flat angles P-C4'-P energy: -59.513 tors. eta vs tors. theta energy: -142.855 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1934.167450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.167450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.316519 (E_RNA) where: Base-Base interactions energy: -1367.791 where: short stacking energy: -545.817 Base-Backbone interact. energy: -0.692 local terms energy: -566.833761 where: bonds (distance) C4'-P energy: -101.464 bonds (distance) P-C4' energy: -102.783 flat angles C4'-P-C4' energy: -110.141 flat angles P-C4'-P energy: -82.576 tors. eta vs tors. theta energy: -169.870 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: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1946.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.345360 (E_RNA) where: Base-Base interactions energy: -1374.566 where: short stacking energy: -558.807 Base-Backbone interact. energy: -1.007 local terms energy: -572.772526 where: bonds (distance) C4'-P energy: -100.010 bonds (distance) P-C4' energy: -91.391 flat angles C4'-P-C4' energy: -120.047 flat angles P-C4'-P energy: -88.791 tors. eta vs tors. theta energy: -172.535 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1899.580730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.580730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.642634 (E_RNA) where: Base-Base interactions energy: -1353.190 where: short stacking energy: -543.882 Base-Backbone interact. energy: 0.675 local terms energy: -548.127788 where: bonds (distance) C4'-P energy: -85.221 bonds (distance) P-C4' energy: -96.434 flat angles C4'-P-C4' energy: -115.583 flat angles P-C4'-P energy: -85.000 tors. eta vs tors. theta energy: -165.890 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1848.122410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.122410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.153673 (E_RNA) where: Base-Base interactions energy: -1307.455 where: short stacking energy: -533.673 Base-Backbone interact. energy: 0.916 local terms energy: -542.613804 where: bonds (distance) C4'-P energy: -96.775 bonds (distance) P-C4' energy: -87.874 flat angles C4'-P-C4' energy: -112.548 flat angles P-C4'-P energy: -78.091 tors. eta vs tors. theta energy: -167.327 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1795.759323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.759323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.763634 (E_RNA) where: Base-Base interactions energy: -1291.069 where: short stacking energy: -520.248 Base-Backbone interact. energy: -0.097 local terms energy: -505.597414 where: bonds (distance) C4'-P energy: -88.893 bonds (distance) P-C4' energy: -77.199 flat angles C4'-P-C4' energy: -103.073 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -157.340 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1741.116650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.116650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.235338 (E_RNA) where: Base-Base interactions energy: -1266.202 where: short stacking energy: -511.913 Base-Backbone interact. energy: -0.790 local terms energy: -475.242811 where: bonds (distance) C4'-P energy: -76.115 bonds (distance) P-C4' energy: -76.878 flat angles C4'-P-C4' energy: -90.806 flat angles P-C4'-P energy: -72.193 tors. eta vs tors. theta energy: -159.251 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1742.220144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.220144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.442697 (E_RNA) where: Base-Base interactions energy: -1243.596 where: short stacking energy: -494.921 Base-Backbone interact. energy: -0.276 local terms energy: -499.570285 where: bonds (distance) C4'-P energy: -80.848 bonds (distance) P-C4' energy: -93.514 flat angles C4'-P-C4' energy: -103.421 flat angles P-C4'-P energy: -70.262 tors. eta vs tors. theta energy: -151.524 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1737.430151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.430151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.025076 (E_RNA) where: Base-Base interactions energy: -1236.732 where: short stacking energy: -488.882 Base-Backbone interact. energy: -0.362 local terms energy: -501.930854 where: bonds (distance) C4'-P energy: -80.643 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -106.011 flat angles P-C4'-P energy: -69.582 tors. eta vs tors. theta energy: -160.039 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1691.001364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.001364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.394564 (E_RNA) where: Base-Base interactions energy: -1239.492 where: short stacking energy: -490.409 Base-Backbone interact. energy: -1.641 local terms energy: -451.260963 where: bonds (distance) C4'-P energy: -79.531 bonds (distance) P-C4' energy: -78.012 flat angles C4'-P-C4' energy: -90.353 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -153.242 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1623.643482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.643482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.118466 (E_RNA) where: Base-Base interactions energy: -1159.748 where: short stacking energy: -447.905 Base-Backbone interact. energy: -1.466 local terms energy: -465.904380 where: bonds (distance) C4'-P energy: -81.309 bonds (distance) P-C4' energy: -89.262 flat angles C4'-P-C4' energy: -92.896 flat angles P-C4'-P energy: -52.131 tors. eta vs tors. theta energy: -150.308 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1976.461709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.461709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.913828 (E_RNA) where: Base-Base interactions energy: -1409.764 where: short stacking energy: -561.673 Base-Backbone interact. energy: -4.252 local terms energy: -562.898121 where: bonds (distance) C4'-P energy: -90.648 bonds (distance) P-C4' energy: -100.100 flat angles C4'-P-C4' energy: -106.304 flat angles P-C4'-P energy: -88.192 tors. eta vs tors. theta energy: -177.655 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1932.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.776155 (E_RNA) where: Base-Base interactions energy: -1393.661 where: short stacking energy: -568.158 Base-Backbone interact. energy: -0.958 local terms energy: -539.157571 where: bonds (distance) C4'-P energy: -85.211 bonds (distance) P-C4' energy: -85.462 flat angles C4'-P-C4' energy: -114.367 flat angles P-C4'-P energy: -74.583 tors. eta vs tors. theta energy: -179.535 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1873.480455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.480455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.221206 (E_RNA) where: Base-Base interactions energy: -1320.252 where: short stacking energy: -530.715 Base-Backbone interact. energy: -0.832 local terms energy: -553.137585 where: bonds (distance) C4'-P energy: -99.455 bonds (distance) P-C4' energy: -97.916 flat angles C4'-P-C4' energy: -111.189 flat angles P-C4'-P energy: -80.376 tors. eta vs tors. theta energy: -164.201 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1854.729256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.729256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.651474 (E_RNA) where: Base-Base interactions energy: -1338.126 where: short stacking energy: -525.500 Base-Backbone interact. energy: 1.108 local terms energy: -519.632963 where: bonds (distance) C4'-P energy: -94.692 bonds (distance) P-C4' energy: -87.721 flat angles C4'-P-C4' energy: -108.736 flat angles P-C4'-P energy: -67.026 tors. eta vs tors. theta energy: -161.458 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1795.821746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.821746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.974574 (E_RNA) where: Base-Base interactions energy: -1284.498 where: short stacking energy: -512.692 Base-Backbone interact. energy: -0.854 local terms energy: -512.622442 where: bonds (distance) C4'-P energy: -81.132 bonds (distance) P-C4' energy: -94.327 flat angles C4'-P-C4' energy: -102.165 flat angles P-C4'-P energy: -74.118 tors. eta vs tors. theta energy: -160.881 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1750.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.580722 (E_RNA) where: Base-Base interactions energy: -1258.044 where: short stacking energy: -490.056 Base-Backbone interact. energy: 1.583 local terms energy: -496.120479 where: bonds (distance) C4'-P energy: -93.614 bonds (distance) P-C4' energy: -86.041 flat angles C4'-P-C4' energy: -102.619 flat angles P-C4'-P energy: -60.181 tors. eta vs tors. theta energy: -153.665 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1728.419608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.419608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.528162 (E_RNA) where: Base-Base interactions energy: -1250.913 where: short stacking energy: -486.225 Base-Backbone interact. energy: -0.146 local terms energy: -478.469080 where: bonds (distance) C4'-P energy: -81.358 bonds (distance) P-C4' energy: -83.110 flat angles C4'-P-C4' energy: -100.554 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -154.020 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1694.831687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.831687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.759196 (E_RNA) where: Base-Base interactions energy: -1252.235 where: short stacking energy: -489.492 Base-Backbone interact. energy: -1.558 local terms energy: -442.966247 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -75.632 flat angles C4'-P-C4' energy: -94.224 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -146.971 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1702.483558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.483558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.925841 (E_RNA) where: Base-Base interactions energy: -1245.606 where: short stacking energy: -491.578 Base-Backbone interact. energy: -1.216 local terms energy: -457.103588 where: bonds (distance) C4'-P energy: -68.747 bonds (distance) P-C4' energy: -79.156 flat angles C4'-P-C4' energy: -99.175 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -149.619 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1638.524979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.524979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.295250 (E_RNA) where: Base-Base interactions energy: -1174.501 where: short stacking energy: -457.824 Base-Backbone interact. energy: 0.939 local terms energy: -468.733343 where: bonds (distance) C4'-P energy: -75.932 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -99.687 flat angles P-C4'-P energy: -75.293 tors. eta vs tors. theta energy: -145.077 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1994.923926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.923926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.835133 (E_RNA) where: Base-Base interactions energy: -1408.131 where: short stacking energy: -577.022 Base-Backbone interact. energy: -0.973 local terms energy: -586.730852 where: bonds (distance) C4'-P energy: -98.157 bonds (distance) P-C4' energy: -110.499 flat angles C4'-P-C4' energy: -115.143 flat angles P-C4'-P energy: -85.558 tors. eta vs tors. theta energy: -177.374 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1930.040772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.040772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.945571 (E_RNA) where: Base-Base interactions energy: -1369.454 where: short stacking energy: -545.147 Base-Backbone interact. energy: -1.458 local terms energy: -560.033011 where: bonds (distance) C4'-P energy: -98.433 bonds (distance) P-C4' energy: -99.562 flat angles C4'-P-C4' energy: -110.642 flat angles P-C4'-P energy: -82.146 tors. eta vs tors. theta energy: -169.249 Dist. restrs. and SS energy: 0.905 (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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1854.900619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.900619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.591176 (E_RNA) where: Base-Base interactions energy: -1333.538 where: short stacking energy: -533.615 Base-Backbone interact. energy: 0.460 local terms energy: -522.512856 where: bonds (distance) C4'-P energy: -91.406 bonds (distance) P-C4' energy: -82.215 flat angles C4'-P-C4' energy: -102.665 flat angles P-C4'-P energy: -85.971 tors. eta vs tors. theta energy: -160.256 Dist. restrs. and SS energy: 0.691 (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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1863.884365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.884365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.837946 (E_RNA) where: Base-Base interactions energy: -1353.753 where: short stacking energy: -525.082 Base-Backbone interact. energy: -0.285 local terms energy: -510.799537 where: bonds (distance) C4'-P energy: -84.886 bonds (distance) P-C4' energy: -90.448 flat angles C4'-P-C4' energy: -109.550 flat angles P-C4'-P energy: -69.559 tors. eta vs tors. theta energy: -156.356 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1815.859877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.859877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.468868 (E_RNA) where: Base-Base interactions energy: -1294.647 where: short stacking energy: -514.915 Base-Backbone interact. energy: 0.114 local terms energy: -522.935457 where: bonds (distance) C4'-P energy: -93.834 bonds (distance) P-C4' energy: -89.803 flat angles C4'-P-C4' energy: -109.542 flat angles P-C4'-P energy: -66.098 tors. eta vs tors. theta energy: -163.657 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1770.866061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.866061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.205873 (E_RNA) where: Base-Base interactions energy: -1274.880 where: short stacking energy: -520.001 Base-Backbone interact. energy: 2.001 local terms energy: -499.326449 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -91.282 flat angles C4'-P-C4' energy: -101.286 flat angles P-C4'-P energy: -74.637 tors. eta vs tors. theta energy: -157.934 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1723.089749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.089749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.960232 (E_RNA) where: Base-Base interactions energy: -1233.083 where: short stacking energy: -482.307 Base-Backbone interact. energy: -0.128 local terms energy: -491.749800 where: bonds (distance) C4'-P energy: -79.818 bonds (distance) P-C4' energy: -89.684 flat angles C4'-P-C4' energy: -92.893 flat angles P-C4'-P energy: -70.990 tors. eta vs tors. theta energy: -158.364 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1680.427048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.427048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.096077 (E_RNA) where: Base-Base interactions energy: -1232.986 where: short stacking energy: -488.058 Base-Backbone interact. energy: -1.529 local terms energy: -447.580892 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -74.850 flat angles C4'-P-C4' energy: -99.513 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -149.213 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1689.500424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.500424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.577875 (E_RNA) where: Base-Base interactions energy: -1230.939 where: short stacking energy: -502.497 Base-Backbone interact. energy: -0.094 local terms energy: -460.544741 where: bonds (distance) C4'-P energy: -77.374 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -93.830 flat angles P-C4'-P energy: -61.646 tors. eta vs tors. theta energy: -144.842 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1634.193573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.193573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.480144 (E_RNA) where: Base-Base interactions energy: -1194.134 where: short stacking energy: -456.238 Base-Backbone interact. energy: -0.379 local terms energy: -440.966500 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -101.560 flat angles P-C4'-P energy: -65.046 tors. eta vs tors. theta energy: -146.888 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1983.601431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.601431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.437503 (E_RNA) where: Base-Base interactions energy: -1423.640 where: short stacking energy: -566.691 Base-Backbone interact. energy: -0.471 local terms energy: -560.326933 where: bonds (distance) C4'-P energy: -92.631 bonds (distance) P-C4' energy: -92.260 flat angles C4'-P-C4' energy: -117.299 flat angles P-C4'-P energy: -88.229 tors. eta vs tors. theta energy: -169.908 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1886.964784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.964784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.713418 (E_RNA) where: Base-Base interactions energy: -1354.135 where: short stacking energy: -524.325 Base-Backbone interact. energy: -1.536 local terms energy: -532.042183 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -93.492 flat angles C4'-P-C4' energy: -114.344 flat angles P-C4'-P energy: -75.138 tors. eta vs tors. theta energy: -167.744 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1849.519957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.519957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.213468 (E_RNA) where: Base-Base interactions energy: -1325.683 where: short stacking energy: -522.967 Base-Backbone interact. energy: 1.384 local terms energy: -525.914182 where: bonds (distance) C4'-P energy: -100.265 bonds (distance) P-C4' energy: -89.981 flat angles C4'-P-C4' energy: -96.690 flat angles P-C4'-P energy: -77.845 tors. eta vs tors. theta energy: -161.133 Dist. restrs. and SS energy: 0.694 (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: 178 Temperature: 1.050000 Total energy: -1848.512034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.512034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.095835 (E_RNA) where: Base-Base interactions energy: -1340.786 where: short stacking energy: -522.351 Base-Backbone interact. energy: 1.493 local terms energy: -510.803072 where: bonds (distance) C4'-P energy: -89.678 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -106.395 flat angles P-C4'-P energy: -77.025 tors. eta vs tors. theta energy: -163.091 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1783.220547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.220547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.771371 (E_RNA) where: Base-Base interactions energy: -1285.313 where: short stacking energy: -510.108 Base-Backbone interact. energy: -0.729 local terms energy: -498.729066 where: bonds (distance) C4'-P energy: -79.049 bonds (distance) P-C4' energy: -83.835 flat angles C4'-P-C4' energy: -104.284 flat angles P-C4'-P energy: -77.649 tors. eta vs tors. theta energy: -153.911 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1750.774723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.774723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.637027 (E_RNA) where: Base-Base interactions energy: -1267.159 where: short stacking energy: -511.102 Base-Backbone interact. energy: 1.736 local terms energy: -486.213596 where: bonds (distance) C4'-P energy: -83.232 bonds (distance) P-C4' energy: -86.498 flat angles C4'-P-C4' energy: -100.303 flat angles P-C4'-P energy: -60.981 tors. eta vs tors. theta energy: -155.201 Dist. restrs. and SS energy: 0.862 (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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1717.280772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.280772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.192894 (E_RNA) where: Base-Base interactions energy: -1229.181 where: short stacking energy: -490.207 Base-Backbone interact. energy: -0.934 local terms energy: -489.077742 where: bonds (distance) C4'-P energy: -81.516 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -104.989 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -148.691 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1705.369736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.369736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.153136 (E_RNA) where: Base-Base interactions energy: -1224.050 where: short stacking energy: -469.436 Base-Backbone interact. energy: -0.996 local terms energy: -482.107480 where: bonds (distance) C4'-P energy: -77.474 bonds (distance) P-C4' energy: -81.142 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -75.013 tors. eta vs tors. theta energy: -152.357 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1659.991186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.991186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.545322 (E_RNA) where: Base-Base interactions energy: -1191.208 where: short stacking energy: -470.114 Base-Backbone interact. energy: -0.813 local terms energy: -470.523558 where: bonds (distance) C4'-P energy: -88.273 bonds (distance) P-C4' energy: -66.963 flat angles C4'-P-C4' energy: -98.716 flat angles P-C4'-P energy: -66.008 tors. eta vs tors. theta energy: -150.563 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1632.276495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.276495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.625516 (E_RNA) where: Base-Base interactions energy: -1177.907 where: short stacking energy: -443.070 Base-Backbone interact. energy: -0.740 local terms energy: -455.978706 where: bonds (distance) C4'-P energy: -85.803 bonds (distance) P-C4' energy: -85.239 flat angles C4'-P-C4' energy: -80.713 flat angles P-C4'-P energy: -62.513 tors. eta vs tors. theta energy: -141.711 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1989.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.166053 (E_RNA) where: Base-Base interactions energy: -1427.448 where: short stacking energy: -581.709 Base-Backbone interact. energy: -1.894 local terms energy: -560.824300 where: bonds (distance) C4'-P energy: -94.145 bonds (distance) P-C4' energy: -94.134 flat angles C4'-P-C4' energy: -110.577 flat angles P-C4'-P energy: -83.449 tors. eta vs tors. theta energy: -178.519 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1907.305367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.305367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.155725 (E_RNA) where: Base-Base interactions energy: -1350.433 where: short stacking energy: -550.172 Base-Backbone interact. energy: 3.786 local terms energy: -561.508373 where: bonds (distance) C4'-P energy: -93.780 bonds (distance) P-C4' energy: -96.050 flat angles C4'-P-C4' energy: -110.478 flat angles P-C4'-P energy: -87.000 tors. eta vs tors. theta energy: -174.200 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1857.722212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.722212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.586506 (E_RNA) where: Base-Base interactions energy: -1332.753 where: short stacking energy: -546.965 Base-Backbone interact. energy: 0.792 local terms energy: -526.626015 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -81.656 flat angles C4'-P-C4' energy: -115.135 flat angles P-C4'-P energy: -80.201 tors. eta vs tors. theta energy: -172.671 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1826.082307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.082307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.279162 (E_RNA) where: Base-Base interactions energy: -1312.788 where: short stacking energy: -527.984 Base-Backbone interact. energy: -0.440 local terms energy: -514.051632 where: bonds (distance) C4'-P energy: -85.614 bonds (distance) P-C4' energy: -92.235 flat angles C4'-P-C4' energy: -99.782 flat angles P-C4'-P energy: -74.467 tors. eta vs tors. theta energy: -161.954 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1817.617559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.617559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.372771 (E_RNA) where: Base-Base interactions energy: -1299.943 where: short stacking energy: -511.566 Base-Backbone interact. energy: -2.092 local terms energy: -517.337570 where: bonds (distance) C4'-P energy: -82.435 bonds (distance) P-C4' energy: -93.856 flat angles C4'-P-C4' energy: -108.909 flat angles P-C4'-P energy: -78.723 tors. eta vs tors. theta energy: -153.414 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1766.643756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.796434 (E_RNA) where: Base-Base interactions energy: -1278.450 where: short stacking energy: -514.957 Base-Backbone interact. energy: 0.375 local terms energy: -489.720759 where: bonds (distance) C4'-P energy: -84.093 bonds (distance) P-C4' energy: -95.724 flat angles C4'-P-C4' energy: -93.417 flat angles P-C4'-P energy: -61.196 tors. eta vs tors. theta energy: -155.291 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1745.226623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.226623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.091863 (E_RNA) where: Base-Base interactions energy: -1255.775 where: short stacking energy: -504.455 Base-Backbone interact. energy: -1.682 local terms energy: -489.634888 where: bonds (distance) C4'-P energy: -73.506 bonds (distance) P-C4' energy: -89.419 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -74.526 tors. eta vs tors. theta energy: -156.503 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1695.267984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.267984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.192976 (E_RNA) where: Base-Base interactions energy: -1216.225 where: short stacking energy: -484.039 Base-Backbone interact. energy: -0.958 local terms energy: -480.010294 where: bonds (distance) C4'-P energy: -80.667 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -100.693 flat angles P-C4'-P energy: -68.017 tors. eta vs tors. theta energy: -148.214 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1676.424381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.123618 (E_RNA) where: Base-Base interactions energy: -1221.941 where: short stacking energy: -473.297 Base-Backbone interact. energy: -0.693 local terms energy: -455.489090 where: bonds (distance) C4'-P energy: -74.596 bonds (distance) P-C4' energy: -75.965 flat angles C4'-P-C4' energy: -86.413 flat angles P-C4'-P energy: -67.971 tors. eta vs tors. theta energy: -150.545 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1646.980427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.980427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.517308 (E_RNA) where: Base-Base interactions energy: -1207.804 where: short stacking energy: -457.236 Base-Backbone interact. energy: -0.605 local terms energy: -441.107907 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -87.261 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -148.069 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1977.457342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.457342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.285093 (E_RNA) where: Base-Base interactions energy: -1413.493 where: short stacking energy: -566.392 Base-Backbone interact. energy: -0.650 local terms energy: -564.141853 where: bonds (distance) C4'-P energy: -96.616 bonds (distance) P-C4' energy: -89.970 flat angles C4'-P-C4' energy: -117.269 flat angles P-C4'-P energy: -87.706 tors. eta vs tors. theta energy: -172.582 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1918.696821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.696821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.719650 (E_RNA) where: Base-Base interactions energy: -1374.063 where: short stacking energy: -548.066 Base-Backbone interact. energy: 1.157 local terms energy: -546.813825 where: bonds (distance) C4'-P energy: -94.394 bonds (distance) P-C4' energy: -88.463 flat angles C4'-P-C4' energy: -109.774 flat angles P-C4'-P energy: -82.317 tors. eta vs tors. theta energy: -171.865 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1891.425189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.425189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.409091 (E_RNA) where: Base-Base interactions energy: -1341.527 where: short stacking energy: -543.066 Base-Backbone interact. energy: -0.364 local terms energy: -550.517494 where: bonds (distance) C4'-P energy: -98.765 bonds (distance) P-C4' energy: -91.850 flat angles C4'-P-C4' energy: -108.341 flat angles P-C4'-P energy: -86.265 tors. eta vs tors. theta energy: -165.296 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1825.518039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.518039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.498991 (E_RNA) where: Base-Base interactions energy: -1303.647 where: short stacking energy: -522.084 Base-Backbone interact. energy: -1.089 local terms energy: -521.763546 where: bonds (distance) C4'-P energy: -97.157 bonds (distance) P-C4' energy: -92.239 flat angles C4'-P-C4' energy: -106.798 flat angles P-C4'-P energy: -65.468 tors. eta vs tors. theta energy: -160.102 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1797.865299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.865299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.079128 (E_RNA) where: Base-Base interactions energy: -1283.901 where: short stacking energy: -510.657 Base-Backbone interact. energy: -0.268 local terms energy: -515.909569 where: bonds (distance) C4'-P energy: -83.449 bonds (distance) P-C4' energy: -90.530 flat angles C4'-P-C4' energy: -106.628 flat angles P-C4'-P energy: -77.854 tors. eta vs tors. theta energy: -157.449 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1788.191980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.191980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.459742 (E_RNA) where: Base-Base interactions energy: -1288.271 where: short stacking energy: -497.731 Base-Backbone interact. energy: -1.131 local terms energy: -500.057585 where: bonds (distance) C4'-P energy: -77.709 bonds (distance) P-C4' energy: -94.147 flat angles C4'-P-C4' energy: -99.136 flat angles P-C4'-P energy: -73.524 tors. eta vs tors. theta energy: -155.543 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1728.620929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.620929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.628419 (E_RNA) where: Base-Base interactions energy: -1239.040 where: short stacking energy: -502.760 Base-Backbone interact. energy: -0.576 local terms energy: -491.011894 where: bonds (distance) C4'-P energy: -76.845 bonds (distance) P-C4' energy: -93.371 flat angles C4'-P-C4' energy: -98.187 flat angles P-C4'-P energy: -63.581 tors. eta vs tors. theta energy: -159.029 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1681.062006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.062006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.445032 (E_RNA) where: Base-Base interactions energy: -1233.056 where: short stacking energy: -474.404 Base-Backbone interact. energy: -0.035 local terms energy: -449.353970 where: bonds (distance) C4'-P energy: -80.460 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -99.026 flat angles P-C4'-P energy: -64.976 tors. eta vs tors. theta energy: -141.862 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1668.823821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.823821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.430005 (E_RNA) where: Base-Base interactions energy: -1205.035 where: short stacking energy: -462.926 Base-Backbone interact. energy: -0.170 local terms energy: -466.224890 where: bonds (distance) C4'-P energy: -72.397 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -103.555 flat angles P-C4'-P energy: -70.059 tors. eta vs tors. theta energy: -151.102 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1609.025330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.025330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.998595 (E_RNA) where: Base-Base interactions energy: -1171.877 where: short stacking energy: -456.087 Base-Backbone interact. energy: -0.849 local terms energy: -439.272086 where: bonds (distance) C4'-P energy: -68.874 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -86.948 flat angles P-C4'-P energy: -63.416 tors. eta vs tors. theta energy: -146.478 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1964.181796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.181796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.347167 (E_RNA) where: Base-Base interactions energy: -1395.582 where: short stacking energy: -564.782 Base-Backbone interact. energy: -1.213 local terms energy: -568.552400 where: bonds (distance) C4'-P energy: -100.936 bonds (distance) P-C4' energy: -96.618 flat angles C4'-P-C4' energy: -114.092 flat angles P-C4'-P energy: -79.239 tors. eta vs tors. theta energy: -177.667 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1918.021227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.021227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.646974 (E_RNA) where: Base-Base interactions energy: -1361.671 where: short stacking energy: -562.476 Base-Backbone interact. energy: -0.284 local terms energy: -556.691344 where: bonds (distance) C4'-P energy: -88.615 bonds (distance) P-C4' energy: -96.597 flat angles C4'-P-C4' energy: -114.932 flat angles P-C4'-P energy: -79.877 tors. eta vs tors. theta energy: -176.671 Dist. restrs. and SS energy: 0.626 (S_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: 181 Temperature: 1.000000 Total energy: -1872.963875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.963875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.831090 (E_RNA) where: Base-Base interactions energy: -1320.300 where: short stacking energy: -536.396 Base-Backbone interact. energy: -0.635 local terms energy: -552.896490 where: bonds (distance) C4'-P energy: -104.616 bonds (distance) P-C4' energy: -89.350 flat angles C4'-P-C4' energy: -109.367 flat angles P-C4'-P energy: -84.453 tors. eta vs tors. theta energy: -165.111 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1848.702324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.702324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.090077 (E_RNA) where: Base-Base interactions energy: -1332.793 where: short stacking energy: -525.091 Base-Backbone interact. energy: 0.675 local terms energy: -517.971700 where: bonds (distance) C4'-P energy: -88.341 bonds (distance) P-C4' energy: -82.906 flat angles C4'-P-C4' energy: -113.192 flat angles P-C4'-P energy: -70.577 tors. eta vs tors. theta energy: -162.957 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1810.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.366232 (E_RNA) where: Base-Base interactions energy: -1285.388 where: short stacking energy: -524.923 Base-Backbone interact. energy: -0.119 local terms energy: -526.858897 where: bonds (distance) C4'-P energy: -87.625 bonds (distance) P-C4' energy: -88.317 flat angles C4'-P-C4' energy: -104.854 flat angles P-C4'-P energy: -79.982 tors. eta vs tors. theta energy: -166.081 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1776.709827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.709827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.753882 (E_RNA) where: Base-Base interactions energy: -1271.958 where: short stacking energy: -514.897 Base-Backbone interact. energy: -0.196 local terms energy: -505.599600 where: bonds (distance) C4'-P energy: -81.923 bonds (distance) P-C4' energy: -73.662 flat angles C4'-P-C4' energy: -112.600 flat angles P-C4'-P energy: -85.619 tors. eta vs tors. theta energy: -151.795 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1735.452684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.452684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.644221 (E_RNA) where: Base-Base interactions energy: -1259.789 where: short stacking energy: -486.503 Base-Backbone interact. energy: -0.757 local terms energy: -476.098578 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -83.318 flat angles C4'-P-C4' energy: -104.492 flat angles P-C4'-P energy: -75.717 tors. eta vs tors. theta energy: -149.582 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1706.266886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.266886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.583586 (E_RNA) where: Base-Base interactions energy: -1246.101 where: short stacking energy: -499.334 Base-Backbone interact. energy: -1.519 local terms energy: -459.962993 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -76.432 flat angles C4'-P-C4' energy: -98.842 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -151.011 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1672.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.678277 (E_RNA) where: Base-Base interactions energy: -1212.599 where: short stacking energy: -469.014 Base-Backbone interact. energy: -1.842 local terms energy: -459.237336 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -89.680 flat angles P-C4'-P energy: -71.068 tors. eta vs tors. theta energy: -150.848 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1630.630225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.630225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.540206 (E_RNA) where: Base-Base interactions energy: -1156.610 where: short stacking energy: -465.118 Base-Backbone interact. energy: -0.891 local terms energy: -476.039958 where: bonds (distance) C4'-P energy: -85.123 bonds (distance) P-C4' energy: -86.970 flat angles C4'-P-C4' energy: -98.921 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -143.698 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1981.960585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.960585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.821271 (E_RNA) where: Base-Base interactions energy: -1423.928 where: short stacking energy: -587.405 Base-Backbone interact. energy: -1.832 local terms energy: -557.061662 where: bonds (distance) C4'-P energy: -88.892 bonds (distance) P-C4' energy: -96.418 flat angles C4'-P-C4' energy: -113.514 flat angles P-C4'-P energy: -79.423 tors. eta vs tors. theta energy: -178.815 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1903.891534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.891534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.630794 (E_RNA) where: Base-Base interactions energy: -1357.841 where: short stacking energy: -557.249 Base-Backbone interact. energy: -0.065 local terms energy: -547.725130 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -99.982 flat angles C4'-P-C4' energy: -113.626 flat angles P-C4'-P energy: -85.022 tors. eta vs tors. theta energy: -172.762 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1880.752007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.752007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.124416 (E_RNA) where: Base-Base interactions energy: -1332.654 where: short stacking energy: -548.645 Base-Backbone interact. energy: -0.068 local terms energy: -549.403076 where: bonds (distance) C4'-P energy: -94.759 bonds (distance) P-C4' energy: -89.252 flat angles C4'-P-C4' energy: -111.934 flat angles P-C4'-P energy: -84.780 tors. eta vs tors. theta energy: -168.678 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1849.124557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.124557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.909483 (E_RNA) where: Base-Base interactions energy: -1315.737 where: short stacking energy: -530.526 Base-Backbone interact. energy: 4.565 local terms energy: -538.737398 where: bonds (distance) C4'-P energy: -89.379 bonds (distance) P-C4' energy: -95.471 flat angles C4'-P-C4' energy: -111.138 flat angles P-C4'-P energy: -76.766 tors. eta vs tors. theta energy: -165.984 Dist. restrs. and SS energy: 0.785 (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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1798.021811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.021811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.530752 (E_RNA) where: Base-Base interactions energy: -1318.887 where: short stacking energy: -524.271 Base-Backbone interact. energy: 1.360 local terms energy: -482.003820 where: bonds (distance) C4'-P energy: -69.314 bonds (distance) P-C4' energy: -78.932 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -72.590 tors. eta vs tors. theta energy: -165.665 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1753.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.992113 (E_RNA) where: Base-Base interactions energy: -1246.195 where: short stacking energy: -490.742 Base-Backbone interact. energy: -0.923 local terms energy: -507.874041 where: bonds (distance) C4'-P energy: -74.124 bonds (distance) P-C4' energy: -100.682 flat angles C4'-P-C4' energy: -95.291 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -155.375 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1750.403514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.403514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.224850 (E_RNA) where: Base-Base interactions energy: -1255.386 where: short stacking energy: -483.600 Base-Backbone interact. energy: -0.468 local terms energy: -495.371039 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -89.383 flat angles C4'-P-C4' energy: -106.827 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -152.152 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1715.534820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.534820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.709976 (E_RNA) where: Base-Base interactions energy: -1247.215 where: short stacking energy: -490.772 Base-Backbone interact. energy: -0.420 local terms energy: -469.074984 where: bonds (distance) C4'-P energy: -74.087 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -101.668 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -156.497 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1680.390614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.390614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.339470 (E_RNA) where: Base-Base interactions energy: -1216.199 where: short stacking energy: -489.483 Base-Backbone interact. energy: -0.887 local terms energy: -466.253556 where: bonds (distance) C4'-P energy: -73.803 bonds (distance) P-C4' energy: -82.914 flat angles C4'-P-C4' energy: -95.160 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -156.247 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1622.217874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.217874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.765059 (E_RNA) where: Base-Base interactions energy: -1198.227 where: short stacking energy: -466.928 Base-Backbone interact. energy: 1.952 local terms energy: -427.490647 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -102.977 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -144.154 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1998.518107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.518107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.045226 (E_RNA) where: Base-Base interactions energy: -1438.260 where: short stacking energy: -562.013 Base-Backbone interact. energy: -1.286 local terms energy: -559.498699 where: bonds (distance) C4'-P energy: -94.991 bonds (distance) P-C4' energy: -97.553 flat angles C4'-P-C4' energy: -111.186 flat angles P-C4'-P energy: -83.457 tors. eta vs tors. theta energy: -172.312 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1905.558663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.558663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.433600 (E_RNA) where: Base-Base interactions energy: -1353.947 where: short stacking energy: -545.292 Base-Backbone interact. energy: 1.027 local terms energy: -554.513575 where: bonds (distance) C4'-P energy: -97.120 bonds (distance) P-C4' energy: -98.629 flat angles C4'-P-C4' energy: -110.371 flat angles P-C4'-P energy: -77.360 tors. eta vs tors. theta energy: -171.034 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1873.927629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.927629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.665226 (E_RNA) where: Base-Base interactions energy: -1344.684 where: short stacking energy: -547.323 Base-Backbone interact. energy: 1.885 local terms energy: -531.866030 where: bonds (distance) C4'-P energy: -92.794 bonds (distance) P-C4' energy: -93.204 flat angles C4'-P-C4' energy: -109.662 flat angles P-C4'-P energy: -74.169 tors. eta vs tors. theta energy: -162.036 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1855.242888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.242888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.632257 (E_RNA) where: Base-Base interactions energy: -1333.142 where: short stacking energy: -541.777 Base-Backbone interact. energy: 0.935 local terms energy: -524.424871 where: bonds (distance) C4'-P energy: -91.167 bonds (distance) P-C4' energy: -85.101 flat angles C4'-P-C4' energy: -106.896 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -170.912 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1803.240284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.240284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.057291 (E_RNA) where: Base-Base interactions energy: -1261.312 where: short stacking energy: -497.863 Base-Backbone interact. energy: -0.309 local terms energy: -543.435471 where: bonds (distance) C4'-P energy: -91.843 bonds (distance) P-C4' energy: -99.828 flat angles C4'-P-C4' energy: -109.479 flat angles P-C4'-P energy: -80.311 tors. eta vs tors. theta energy: -161.975 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1757.941783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.941783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.538012 (E_RNA) where: Base-Base interactions energy: -1269.637 where: short stacking energy: -509.638 Base-Backbone interact. energy: -0.555 local terms energy: -489.346339 where: bonds (distance) C4'-P energy: -83.394 bonds (distance) P-C4' energy: -82.867 flat angles C4'-P-C4' energy: -103.517 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -157.655 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1784.775457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.775457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.643316 (E_RNA) where: Base-Base interactions energy: -1303.728 where: short stacking energy: -523.700 Base-Backbone interact. energy: -0.351 local terms energy: -481.565228 where: bonds (distance) C4'-P energy: -88.411 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -86.827 flat angles P-C4'-P energy: -74.685 tors. eta vs tors. theta energy: -165.779 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1724.067433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.067433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.630897 (E_RNA) where: Base-Base interactions energy: -1243.143 where: short stacking energy: -483.616 Base-Backbone interact. energy: -0.968 local terms energy: -481.519754 where: bonds (distance) C4'-P energy: -83.106 bonds (distance) P-C4' energy: -86.430 flat angles C4'-P-C4' energy: -97.796 flat angles P-C4'-P energy: -62.739 tors. eta vs tors. theta energy: -151.448 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1686.982222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.982222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.952672 (E_RNA) where: Base-Base interactions energy: -1243.825 where: short stacking energy: -491.936 Base-Backbone interact. energy: 3.856 local terms energy: -448.983470 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -77.411 flat angles C4'-P-C4' energy: -92.399 flat angles P-C4'-P energy: -67.293 tors. eta vs tors. theta energy: -150.729 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1631.067679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.067679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.170045 (E_RNA) where: Base-Base interactions energy: -1193.864 where: short stacking energy: -470.821 Base-Backbone interact. energy: -0.467 local terms energy: -438.839852 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -103.752 flat angles P-C4'-P energy: -63.590 tors. eta vs tors. theta energy: -133.251 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1975.108234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.108234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.032713 (E_RNA) where: Base-Base interactions energy: -1411.825 where: short stacking energy: -569.080 Base-Backbone interact. energy: -1.370 local terms energy: -562.837926 where: bonds (distance) C4'-P energy: -93.665 bonds (distance) P-C4' energy: -98.208 flat angles C4'-P-C4' energy: -114.797 flat angles P-C4'-P energy: -84.852 tors. eta vs tors. theta energy: -171.316 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1947.008742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.008742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.304704 (E_RNA) where: Base-Base interactions energy: -1375.448 where: short stacking energy: -561.168 Base-Backbone interact. energy: -0.103 local terms energy: -572.753493 where: bonds (distance) C4'-P energy: -109.828 bonds (distance) P-C4' energy: -92.720 flat angles C4'-P-C4' energy: -108.407 flat angles P-C4'-P energy: -84.254 tors. eta vs tors. theta energy: -177.546 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1897.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.384291 (E_RNA) where: Base-Base interactions energy: -1333.862 where: short stacking energy: -545.073 Base-Backbone interact. energy: -1.003 local terms energy: -563.519673 where: bonds (distance) C4'-P energy: -109.627 bonds (distance) P-C4' energy: -100.329 flat angles C4'-P-C4' energy: -108.854 flat angles P-C4'-P energy: -72.509 tors. eta vs tors. theta energy: -172.201 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1849.595295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.595295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.666748 (E_RNA) where: Base-Base interactions energy: -1303.122 where: short stacking energy: -535.434 Base-Backbone interact. energy: 0.457 local terms energy: -548.001610 where: bonds (distance) C4'-P energy: -77.442 bonds (distance) P-C4' energy: -88.491 flat angles C4'-P-C4' energy: -116.707 flat angles P-C4'-P energy: -86.357 tors. eta vs tors. theta energy: -179.005 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1801.747368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.747368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.184579 (E_RNA) where: Base-Base interactions energy: -1294.095 where: short stacking energy: -526.813 Base-Backbone interact. energy: -1.456 local terms energy: -507.633857 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -92.720 flat angles C4'-P-C4' energy: -98.796 flat angles P-C4'-P energy: -73.473 tors. eta vs tors. theta energy: -168.814 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1748.872376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.872376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.789911 (E_RNA) where: Base-Base interactions energy: -1253.609 where: short stacking energy: -493.912 Base-Backbone interact. energy: -1.502 local terms energy: -494.679361 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -92.549 flat angles C4'-P-C4' energy: -101.019 flat angles P-C4'-P energy: -79.149 tors. eta vs tors. theta energy: -153.623 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1740.456015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.456015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.788920 (E_RNA) where: Base-Base interactions energy: -1247.357 where: short stacking energy: -492.485 Base-Backbone interact. energy: -0.593 local terms energy: -494.838809 where: bonds (distance) C4'-P energy: -76.355 bonds (distance) P-C4' energy: -87.599 flat angles C4'-P-C4' energy: -104.530 flat angles P-C4'-P energy: -74.920 tors. eta vs tors. theta energy: -151.435 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1701.219855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.219855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.865785 (E_RNA) where: Base-Base interactions energy: -1205.116 where: short stacking energy: -478.491 Base-Backbone interact. energy: 0.036 local terms energy: -498.786054 where: bonds (distance) C4'-P energy: -77.546 bonds (distance) P-C4' energy: -91.302 flat angles C4'-P-C4' energy: -105.698 flat angles P-C4'-P energy: -72.325 tors. eta vs tors. theta energy: -151.915 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1666.488362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.917574 (E_RNA) where: Base-Base interactions energy: -1202.095 where: short stacking energy: -473.785 Base-Backbone interact. energy: -1.428 local terms energy: -465.395229 where: bonds (distance) C4'-P energy: -75.044 bonds (distance) P-C4' energy: -83.055 flat angles C4'-P-C4' energy: -100.058 flat angles P-C4'-P energy: -61.177 tors. eta vs tors. theta energy: -146.061 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1642.955330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.955330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.505343 (E_RNA) where: Base-Base interactions energy: -1204.634 where: short stacking energy: -477.080 Base-Backbone interact. energy: -0.567 local terms energy: -440.304110 where: bonds (distance) C4'-P energy: -74.862 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -95.690 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -150.201 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1992.575764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.575764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.717948 (E_RNA) where: Base-Base interactions energy: -1425.107 where: short stacking energy: -568.720 Base-Backbone interact. energy: -1.221 local terms energy: -567.390472 where: bonds (distance) C4'-P energy: -88.013 bonds (distance) P-C4' energy: -94.358 flat angles C4'-P-C4' energy: -120.847 flat angles P-C4'-P energy: -84.916 tors. eta vs tors. theta energy: -179.256 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1927.427474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.427474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.983263 (E_RNA) where: Base-Base interactions energy: -1373.842 where: short stacking energy: -562.205 Base-Backbone interact. energy: -0.312 local terms energy: -553.829074 where: bonds (distance) C4'-P energy: -86.064 bonds (distance) P-C4' energy: -94.414 flat angles C4'-P-C4' energy: -111.240 flat angles P-C4'-P energy: -85.438 tors. eta vs tors. theta energy: -176.672 Dist. restrs. and SS energy: 0.556 (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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1887.351864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.351864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.452829 (E_RNA) where: Base-Base interactions energy: -1333.140 where: short stacking energy: -529.827 Base-Backbone interact. energy: 0.801 local terms energy: -556.114409 where: bonds (distance) C4'-P energy: -82.474 bonds (distance) P-C4' energy: -104.858 flat angles C4'-P-C4' energy: -116.837 flat angles P-C4'-P energy: -80.755 tors. eta vs tors. theta energy: -171.190 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1844.369213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.369213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.372950 (E_RNA) where: Base-Base interactions energy: -1325.191 where: short stacking energy: -539.222 Base-Backbone interact. energy: -1.681 local terms energy: -518.500120 where: bonds (distance) C4'-P energy: -73.525 bonds (distance) P-C4' energy: -95.906 flat angles C4'-P-C4' energy: -111.351 flat angles P-C4'-P energy: -73.927 tors. eta vs tors. theta energy: -163.792 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1809.428495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.611341 (E_RNA) where: Base-Base interactions energy: -1286.342 where: short stacking energy: -514.634 Base-Backbone interact. energy: -0.396 local terms energy: -524.872616 where: bonds (distance) C4'-P energy: -94.916 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -104.395 flat angles P-C4'-P energy: -75.394 tors. eta vs tors. theta energy: -162.694 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1769.530723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.530723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.134204 (E_RNA) where: Base-Base interactions energy: -1291.041 where: short stacking energy: -522.832 Base-Backbone interact. energy: 0.467 local terms energy: -480.560244 where: bonds (distance) C4'-P energy: -77.658 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -97.466 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -159.739 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1733.311189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.311189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.127796 (E_RNA) where: Base-Base interactions energy: -1239.678 where: short stacking energy: -470.406 Base-Backbone interact. energy: -0.830 local terms energy: -493.619821 where: bonds (distance) C4'-P energy: -85.394 bonds (distance) P-C4' energy: -71.568 flat angles C4'-P-C4' energy: -102.985 flat angles P-C4'-P energy: -76.150 tors. eta vs tors. theta energy: -157.522 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1724.988552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.988552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.208197 (E_RNA) where: Base-Base interactions energy: -1252.087 where: short stacking energy: -497.194 Base-Backbone interact. energy: -0.159 local terms energy: -473.962928 where: bonds (distance) C4'-P energy: -73.389 bonds (distance) P-C4' energy: -78.739 flat angles C4'-P-C4' energy: -97.697 flat angles P-C4'-P energy: -72.813 tors. eta vs tors. theta energy: -151.325 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1678.272624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.272624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.305875 (E_RNA) where: Base-Base interactions energy: -1206.704 where: short stacking energy: -478.508 Base-Backbone interact. energy: 1.507 local terms energy: -474.109071 where: bonds (distance) C4'-P energy: -77.982 bonds (distance) P-C4' energy: -85.647 flat angles C4'-P-C4' energy: -103.603 flat angles P-C4'-P energy: -64.522 tors. eta vs tors. theta energy: -142.355 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1643.417656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.417656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.054433 (E_RNA) where: Base-Base interactions energy: -1192.998 where: short stacking energy: -461.863 Base-Backbone interact. energy: -1.115 local terms energy: -450.941236 where: bonds (distance) C4'-P energy: -83.499 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -95.591 flat angles P-C4'-P energy: -65.323 tors. eta vs tors. theta energy: -139.139 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1976.956012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.956012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.565991 (E_RNA) where: Base-Base interactions energy: -1416.508 where: short stacking energy: -579.804 Base-Backbone interact. energy: -0.621 local terms energy: -561.437564 where: bonds (distance) C4'-P energy: -104.328 bonds (distance) P-C4' energy: -96.912 flat angles C4'-P-C4' energy: -112.047 flat angles P-C4'-P energy: -70.037 tors. eta vs tors. theta energy: -178.113 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1916.321774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.321774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.030885 (E_RNA) where: Base-Base interactions energy: -1363.985 where: short stacking energy: -554.903 Base-Backbone interact. energy: 1.715 local terms energy: -555.761438 where: bonds (distance) C4'-P energy: -87.221 bonds (distance) P-C4' energy: -91.648 flat angles C4'-P-C4' energy: -116.624 flat angles P-C4'-P energy: -87.170 tors. eta vs tors. theta energy: -173.099 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1886.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.297550 (E_RNA) where: Base-Base interactions energy: -1334.674 where: short stacking energy: -541.286 Base-Backbone interact. energy: 1.214 local terms energy: -553.837847 where: bonds (distance) C4'-P energy: -83.098 bonds (distance) P-C4' energy: -104.482 flat angles C4'-P-C4' energy: -115.923 flat angles P-C4'-P energy: -80.214 tors. eta vs tors. theta energy: -170.120 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1834.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.743761 (E_RNA) where: Base-Base interactions energy: -1293.808 where: short stacking energy: -535.236 Base-Backbone interact. energy: -0.830 local terms energy: -541.105279 where: bonds (distance) C4'-P energy: -92.194 bonds (distance) P-C4' energy: -98.254 flat angles C4'-P-C4' energy: -100.322 flat angles P-C4'-P energy: -85.659 tors. eta vs tors. theta energy: -164.677 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1820.370414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.370414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.681831 (E_RNA) where: Base-Base interactions energy: -1288.036 where: short stacking energy: -516.712 Base-Backbone interact. energy: -0.456 local terms energy: -533.189576 where: bonds (distance) C4'-P energy: -85.670 bonds (distance) P-C4' energy: -98.060 flat angles C4'-P-C4' energy: -107.476 flat angles P-C4'-P energy: -76.156 tors. eta vs tors. theta energy: -165.827 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1759.084275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.084275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.331044 (E_RNA) where: Base-Base interactions energy: -1260.751 where: short stacking energy: -502.722 Base-Backbone interact. energy: 0.185 local terms energy: -499.764819 where: bonds (distance) C4'-P energy: -75.808 bonds (distance) P-C4' energy: -82.058 flat angles C4'-P-C4' energy: -104.966 flat angles P-C4'-P energy: -73.097 tors. eta vs tors. theta energy: -163.837 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1708.031196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.031196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.062463 (E_RNA) where: Base-Base interactions energy: -1228.252 where: short stacking energy: -491.880 Base-Backbone interact. energy: 0.058 local terms energy: -482.868522 where: bonds (distance) C4'-P energy: -78.978 bonds (distance) P-C4' energy: -90.721 flat angles C4'-P-C4' energy: -96.557 flat angles P-C4'-P energy: -61.640 tors. eta vs tors. theta energy: -154.972 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1684.388205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.388205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.293968 (E_RNA) where: Base-Base interactions energy: -1220.828 where: short stacking energy: -484.283 Base-Backbone interact. energy: 0.926 local terms energy: -466.391330 where: bonds (distance) C4'-P energy: -71.397 bonds (distance) P-C4' energy: -78.052 flat angles C4'-P-C4' energy: -96.075 flat angles P-C4'-P energy: -73.799 tors. eta vs tors. theta energy: -147.068 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1637.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.280515 (E_RNA) where: Base-Base interactions energy: -1187.034 where: short stacking energy: -448.806 Base-Backbone interact. energy: -1.319 local terms energy: -450.927761 where: bonds (distance) C4'-P energy: -83.535 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -100.797 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -145.450 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1622.772038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.772038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.308820 (E_RNA) where: Base-Base interactions energy: -1178.010 where: short stacking energy: -460.031 Base-Backbone interact. energy: -0.186 local terms energy: -446.113496 where: bonds (distance) C4'-P energy: -81.119 bonds (distance) P-C4' energy: -69.165 flat angles C4'-P-C4' energy: -96.561 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -141.063 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1983.105484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.105484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.587372 (E_RNA) where: Base-Base interactions energy: -1417.380 where: short stacking energy: -566.186 Base-Backbone interact. energy: -1.579 local terms energy: -564.628636 where: bonds (distance) C4'-P energy: -92.619 bonds (distance) P-C4' energy: -101.299 flat angles C4'-P-C4' energy: -115.042 flat angles P-C4'-P energy: -78.685 tors. eta vs tors. theta energy: -176.984 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1918.556457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.556457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.712372 (E_RNA) where: Base-Base interactions energy: -1343.051 where: short stacking energy: -544.931 Base-Backbone interact. energy: -1.051 local terms energy: -575.609828 where: bonds (distance) C4'-P energy: -93.031 bonds (distance) P-C4' energy: -104.113 flat angles C4'-P-C4' energy: -119.077 flat angles P-C4'-P energy: -86.564 tors. eta vs tors. theta energy: -172.825 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1877.424425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.424425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.854233 (E_RNA) where: Base-Base interactions energy: -1326.378 where: short stacking energy: -534.868 Base-Backbone interact. energy: -0.725 local terms energy: -551.751873 where: bonds (distance) C4'-P energy: -98.766 bonds (distance) P-C4' energy: -98.291 flat angles C4'-P-C4' energy: -112.022 flat angles P-C4'-P energy: -76.057 tors. eta vs tors. theta energy: -166.616 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1848.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.387087 (E_RNA) where: Base-Base interactions energy: -1304.500 where: short stacking energy: -532.172 Base-Backbone interact. energy: -1.333 local terms energy: -544.554488 where: bonds (distance) C4'-P energy: -95.814 bonds (distance) P-C4' energy: -86.698 flat angles C4'-P-C4' energy: -115.216 flat angles P-C4'-P energy: -77.451 tors. eta vs tors. theta energy: -169.375 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1808.571928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.571928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.572148 (E_RNA) where: Base-Base interactions energy: -1298.958 where: short stacking energy: -525.906 Base-Backbone interact. energy: -0.282 local terms energy: -510.332457 where: bonds (distance) C4'-P energy: -85.060 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -114.097 flat angles P-C4'-P energy: -80.675 tors. eta vs tors. theta energy: -165.312 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1752.669979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.669979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.535193 (E_RNA) where: Base-Base interactions energy: -1280.428 where: short stacking energy: -512.248 Base-Backbone interact. energy: 2.661 local terms energy: -475.769091 where: bonds (distance) C4'-P energy: -69.269 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -101.424 flat angles P-C4'-P energy: -63.966 tors. eta vs tors. theta energy: -157.005 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1740.025773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.025773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.297288 (E_RNA) where: Base-Base interactions energy: -1269.150 where: short stacking energy: -487.860 Base-Backbone interact. energy: -0.377 local terms energy: -471.771127 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -78.311 flat angles C4'-P-C4' energy: -99.787 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: -152.732 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1716.928601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.928601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.125687 (E_RNA) where: Base-Base interactions energy: -1256.547 where: short stacking energy: -492.064 Base-Backbone interact. energy: 1.167 local terms energy: -462.745586 where: bonds (distance) C4'-P energy: -78.654 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -97.633 flat angles P-C4'-P energy: -66.573 tors. eta vs tors. theta energy: -148.053 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1667.672607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.818788 (E_RNA) where: Base-Base interactions energy: -1224.989 where: short stacking energy: -483.990 Base-Backbone interact. energy: -0.692 local terms energy: -444.137598 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -86.409 flat angles C4'-P-C4' energy: -91.358 flat angles P-C4'-P energy: -54.687 tors. eta vs tors. theta energy: -150.652 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1619.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.457678 (E_RNA) where: Base-Base interactions energy: -1180.178 where: short stacking energy: -456.466 Base-Backbone interact. energy: 0.992 local terms energy: -443.272112 where: bonds (distance) C4'-P energy: -76.592 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -93.334 flat angles P-C4'-P energy: -66.227 tors. eta vs tors. theta energy: -146.699 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1986.396155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.396155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.090372 (E_RNA) where: Base-Base interactions energy: -1404.664 where: short stacking energy: -574.409 Base-Backbone interact. energy: -1.181 local terms energy: -582.244894 where: bonds (distance) C4'-P energy: -100.744 bonds (distance) P-C4' energy: -98.911 flat angles C4'-P-C4' energy: -123.306 flat angles P-C4'-P energy: -80.558 tors. eta vs tors. theta energy: -178.725 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1913.384588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.384588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.494525 (E_RNA) where: Base-Base interactions energy: -1356.032 where: short stacking energy: -549.196 Base-Backbone interact. energy: 0.593 local terms energy: -559.054894 where: bonds (distance) C4'-P energy: -94.999 bonds (distance) P-C4' energy: -107.097 flat angles C4'-P-C4' energy: -112.812 flat angles P-C4'-P energy: -73.464 tors. eta vs tors. theta energy: -170.682 Dist. restrs. and SS energy: 1.110 (S_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: 188 Temperature: 1.000000 Total energy: -1857.559737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.559737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.527252 (E_RNA) where: Base-Base interactions energy: -1333.581 where: short stacking energy: -538.480 Base-Backbone interact. energy: 1.572 local terms energy: -526.518977 where: bonds (distance) C4'-P energy: -83.792 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -112.984 flat angles P-C4'-P energy: -90.428 tors. eta vs tors. theta energy: -165.644 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1868.922648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.922648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.239509 (E_RNA) where: Base-Base interactions energy: -1327.248 where: short stacking energy: -535.058 Base-Backbone interact. energy: -1.933 local terms energy: -541.058522 where: bonds (distance) C4'-P energy: -82.900 bonds (distance) P-C4' energy: -100.139 flat angles C4'-P-C4' energy: -110.541 flat angles P-C4'-P energy: -80.782 tors. eta vs tors. theta energy: -166.696 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1803.199242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.199242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.405397 (E_RNA) where: Base-Base interactions energy: -1309.667 where: short stacking energy: -527.248 Base-Backbone interact. energy: -1.207 local terms energy: -494.531284 where: bonds (distance) C4'-P energy: -78.062 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -112.345 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -162.224 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1767.803444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.803444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.335138 (E_RNA) where: Base-Base interactions energy: -1259.679 where: short stacking energy: -484.630 Base-Backbone interact. energy: -0.523 local terms energy: -509.132993 where: bonds (distance) C4'-P energy: -90.649 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -108.976 flat angles P-C4'-P energy: -70.085 tors. eta vs tors. theta energy: -154.714 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1755.574791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.574791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.430722 (E_RNA) where: Base-Base interactions energy: -1260.927 where: short stacking energy: -493.377 Base-Backbone interact. energy: -0.364 local terms energy: -495.140693 where: bonds (distance) C4'-P energy: -85.748 bonds (distance) P-C4' energy: -77.788 flat angles C4'-P-C4' energy: -101.076 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -159.516 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1724.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.828376 (E_RNA) where: Base-Base interactions energy: -1272.293 where: short stacking energy: -490.363 Base-Backbone interact. energy: -0.939 local terms energy: -453.596592 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -89.105 flat angles P-C4'-P energy: -72.944 tors. eta vs tors. theta energy: -150.782 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1670.036786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.036786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.348677 (E_RNA) where: Base-Base interactions energy: -1207.654 where: short stacking energy: -463.975 Base-Backbone interact. energy: 0.061 local terms energy: -463.756241 where: bonds (distance) C4'-P energy: -83.022 bonds (distance) P-C4' energy: -81.480 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -152.746 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1633.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.528075 (E_RNA) where: Base-Base interactions energy: -1196.033 where: short stacking energy: -461.035 Base-Backbone interact. energy: 1.341 local terms energy: -440.835892 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -66.228 flat angles C4'-P-C4' energy: -99.637 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -144.719 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1960.490418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.490418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.106168 (E_RNA) where: Base-Base interactions energy: -1399.260 where: short stacking energy: -553.669 Base-Backbone interact. energy: 1.726 local terms energy: -563.572145 where: bonds (distance) C4'-P energy: -94.539 bonds (distance) P-C4' energy: -95.356 flat angles C4'-P-C4' energy: -122.395 flat angles P-C4'-P energy: -80.362 tors. eta vs tors. theta energy: -170.920 Dist. restrs. and SS energy: 0.616 (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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1934.879962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.879962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.831169 (E_RNA) where: Base-Base interactions energy: -1371.924 where: short stacking energy: -564.174 Base-Backbone interact. energy: -0.432 local terms energy: -563.474840 where: bonds (distance) C4'-P energy: -95.385 bonds (distance) P-C4' energy: -92.954 flat angles C4'-P-C4' energy: -111.256 flat angles P-C4'-P energy: -87.908 tors. eta vs tors. theta energy: -175.971 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1886.047553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.047553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.433136 (E_RNA) where: Base-Base interactions energy: -1347.082 where: short stacking energy: -552.779 Base-Backbone interact. energy: -0.338 local terms energy: -540.013498 where: bonds (distance) C4'-P energy: -93.792 bonds (distance) P-C4' energy: -87.543 flat angles C4'-P-C4' energy: -110.142 flat angles P-C4'-P energy: -79.294 tors. eta vs tors. theta energy: -169.242 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1821.827063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.827063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.061462 (E_RNA) where: Base-Base interactions energy: -1299.293 where: short stacking energy: -524.201 Base-Backbone interact. energy: -0.566 local terms energy: -523.201829 where: bonds (distance) C4'-P energy: -94.629 bonds (distance) P-C4' energy: -79.985 flat angles C4'-P-C4' energy: -113.890 flat angles P-C4'-P energy: -76.856 tors. eta vs tors. theta energy: -157.843 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1786.922372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.922372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.763869 (E_RNA) where: Base-Base interactions energy: -1281.783 where: short stacking energy: -520.889 Base-Backbone interact. energy: 0.432 local terms energy: -507.412662 where: bonds (distance) C4'-P energy: -77.997 bonds (distance) P-C4' energy: -88.473 flat angles C4'-P-C4' energy: -102.523 flat angles P-C4'-P energy: -73.928 tors. eta vs tors. theta energy: -164.491 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1774.479092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.479092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.422293 (E_RNA) where: Base-Base interactions energy: -1279.686 where: short stacking energy: -516.374 Base-Backbone interact. energy: 1.030 local terms energy: -497.765495 where: bonds (distance) C4'-P energy: -84.670 bonds (distance) P-C4' energy: -74.155 flat angles C4'-P-C4' energy: -107.143 flat angles P-C4'-P energy: -70.974 tors. eta vs tors. theta energy: -160.823 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1737.756843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.756843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.097939 (E_RNA) where: Base-Base interactions energy: -1264.881 where: short stacking energy: -497.657 Base-Backbone interact. energy: -0.566 local terms energy: -473.650952 where: bonds (distance) C4'-P energy: -68.364 bonds (distance) P-C4' energy: -78.818 flat angles C4'-P-C4' energy: -109.363 flat angles P-C4'-P energy: -61.608 tors. eta vs tors. theta energy: -155.498 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1708.257565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.257565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.926739 (E_RNA) where: Base-Base interactions energy: -1245.824 where: short stacking energy: -454.449 Base-Backbone interact. energy: 1.968 local terms energy: -466.070861 where: bonds (distance) C4'-P energy: -69.903 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -91.668 flat angles P-C4'-P energy: -67.020 tors. eta vs tors. theta energy: -150.153 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1680.149826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.149826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.091331 (E_RNA) where: Base-Base interactions energy: -1233.445 where: short stacking energy: -474.642 Base-Backbone interact. energy: -0.208 local terms energy: -449.438249 where: bonds (distance) C4'-P energy: -76.389 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -100.187 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -146.821 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1638.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.331789 (E_RNA) where: Base-Base interactions energy: -1183.341 where: short stacking energy: -460.401 Base-Backbone interact. energy: -0.224 local terms energy: -456.766870 where: bonds (distance) C4'-P energy: -80.408 bonds (distance) P-C4' energy: -73.757 flat angles C4'-P-C4' energy: -92.594 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -142.381 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1951.829623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.829623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.515241 (E_RNA) where: Base-Base interactions energy: -1379.584 where: short stacking energy: -567.357 Base-Backbone interact. energy: -0.320 local terms energy: -572.611791 where: bonds (distance) C4'-P energy: -96.328 bonds (distance) P-C4' energy: -100.435 flat angles C4'-P-C4' energy: -117.587 flat angles P-C4'-P energy: -87.645 tors. eta vs tors. theta energy: -170.617 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1935.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.963938 (E_RNA) where: Base-Base interactions energy: -1368.712 where: short stacking energy: -553.474 Base-Backbone interact. energy: -2.143 local terms energy: -566.108603 where: bonds (distance) C4'-P energy: -95.351 bonds (distance) P-C4' energy: -98.327 flat angles C4'-P-C4' energy: -116.657 flat angles P-C4'-P energy: -84.964 tors. eta vs tors. theta energy: -170.810 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1890.117104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.117104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.531761 (E_RNA) where: Base-Base interactions energy: -1347.515 where: short stacking energy: -546.779 Base-Backbone interact. energy: -1.348 local terms energy: -542.668409 where: bonds (distance) C4'-P energy: -88.529 bonds (distance) P-C4' energy: -109.839 flat angles C4'-P-C4' energy: -103.546 flat angles P-C4'-P energy: -77.075 tors. eta vs tors. theta energy: -163.678 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1830.837255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.837255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.851661 (E_RNA) where: Base-Base interactions energy: -1312.517 where: short stacking energy: -527.273 Base-Backbone interact. energy: -1.428 local terms energy: -518.906573 where: bonds (distance) C4'-P energy: -91.458 bonds (distance) P-C4' energy: -83.939 flat angles C4'-P-C4' energy: -110.973 flat angles P-C4'-P energy: -76.665 tors. eta vs tors. theta energy: -155.871 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1805.437802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.437802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.241447 (E_RNA) where: Base-Base interactions energy: -1278.877 where: short stacking energy: -515.531 Base-Backbone interact. energy: -0.107 local terms energy: -527.257768 where: bonds (distance) C4'-P energy: -91.223 bonds (distance) P-C4' energy: -95.141 flat angles C4'-P-C4' energy: -105.081 flat angles P-C4'-P energy: -80.000 tors. eta vs tors. theta energy: -155.814 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1771.589680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.589680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.359129 (E_RNA) where: Base-Base interactions energy: -1274.846 where: short stacking energy: -514.287 Base-Backbone interact. energy: 1.986 local terms energy: -500.499647 where: bonds (distance) C4'-P energy: -88.028 bonds (distance) P-C4' energy: -77.588 flat angles C4'-P-C4' energy: -109.593 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -163.956 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1752.568202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.568202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.836751 (E_RNA) where: Base-Base interactions energy: -1253.815 where: short stacking energy: -495.508 Base-Backbone interact. energy: -0.337 local terms energy: -499.685041 where: bonds (distance) C4'-P energy: -89.119 bonds (distance) P-C4' energy: -91.307 flat angles C4'-P-C4' energy: -93.005 flat angles P-C4'-P energy: -75.344 tors. eta vs tors. theta energy: -150.909 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1703.080555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.080555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.728678 (E_RNA) where: Base-Base interactions energy: -1234.544 where: short stacking energy: -485.045 Base-Backbone interact. energy: -0.514 local terms energy: -469.670602 where: bonds (distance) C4'-P energy: -79.206 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -101.368 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -150.680 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1657.566941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.566941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.803187 (E_RNA) where: Base-Base interactions energy: -1216.557 where: short stacking energy: -472.144 Base-Backbone interact. energy: -0.708 local terms energy: -442.537911 where: bonds (distance) C4'-P energy: -75.766 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -90.459 flat angles P-C4'-P energy: -57.180 tors. eta vs tors. theta energy: -148.920 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1619.040861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.040861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.919546 (E_RNA) where: Base-Base interactions energy: -1161.321 where: short stacking energy: -445.943 Base-Backbone interact. energy: -0.558 local terms energy: -463.040747 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -79.683 flat angles C4'-P-C4' energy: -101.580 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -150.948 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1955.199749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.199749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.589625 (E_RNA) where: Base-Base interactions energy: -1375.555 where: short stacking energy: -562.205 Base-Backbone interact. energy: -0.265 local terms energy: -580.769181 where: bonds (distance) C4'-P energy: -97.846 bonds (distance) P-C4' energy: -97.246 flat angles C4'-P-C4' energy: -119.148 flat angles P-C4'-P energy: -90.898 tors. eta vs tors. theta energy: -175.631 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1961.715688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.715688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.731720 (E_RNA) where: Base-Base interactions energy: -1382.876 where: short stacking energy: -554.966 Base-Backbone interact. energy: -2.581 local terms energy: -577.274661 where: bonds (distance) C4'-P energy: -99.744 bonds (distance) P-C4' energy: -94.269 flat angles C4'-P-C4' energy: -116.758 flat angles P-C4'-P energy: -85.904 tors. eta vs tors. theta energy: -180.600 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1869.889517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.889517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.114377 (E_RNA) where: Base-Base interactions energy: -1338.505 where: short stacking energy: -545.815 Base-Backbone interact. energy: -0.101 local terms energy: -532.508213 where: bonds (distance) C4'-P energy: -90.212 bonds (distance) P-C4' energy: -91.390 flat angles C4'-P-C4' energy: -106.847 flat angles P-C4'-P energy: -75.870 tors. eta vs tors. theta energy: -168.189 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1837.705742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.705742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.771605 (E_RNA) where: Base-Base interactions energy: -1320.734 where: short stacking energy: -518.146 Base-Backbone interact. energy: 3.304 local terms energy: -521.341544 where: bonds (distance) C4'-P energy: -80.357 bonds (distance) P-C4' energy: -106.531 flat angles C4'-P-C4' energy: -106.695 flat angles P-C4'-P energy: -65.131 tors. eta vs tors. theta energy: -162.627 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1794.991871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.991871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.350829 (E_RNA) where: Base-Base interactions energy: -1285.896 where: short stacking energy: -499.145 Base-Backbone interact. energy: 2.395 local terms energy: -512.849949 where: bonds (distance) C4'-P energy: -98.862 bonds (distance) P-C4' energy: -81.473 flat angles C4'-P-C4' energy: -106.199 flat angles P-C4'-P energy: -76.657 tors. eta vs tors. theta energy: -149.658 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1788.664569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.664569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.568571 (E_RNA) where: Base-Base interactions energy: -1263.279 where: short stacking energy: -511.586 Base-Backbone interact. energy: -0.826 local terms energy: -525.463061 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -99.824 flat angles C4'-P-C4' energy: -103.602 flat angles P-C4'-P energy: -88.618 tors. eta vs tors. theta energy: -158.877 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1753.178962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.178962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.163373 (E_RNA) where: Base-Base interactions energy: -1267.634 where: short stacking energy: -503.638 Base-Backbone interact. energy: -2.192 local terms energy: -485.337266 where: bonds (distance) C4'-P energy: -78.860 bonds (distance) P-C4' energy: -84.004 flat angles C4'-P-C4' energy: -98.616 flat angles P-C4'-P energy: -67.509 tors. eta vs tors. theta energy: -156.348 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1723.097576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.097576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.664322 (E_RNA) where: Base-Base interactions energy: -1256.371 where: short stacking energy: -490.096 Base-Backbone interact. energy: 1.390 local terms energy: -469.683181 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -103.556 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -157.783 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1662.365492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.365492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.078232 (E_RNA) where: Base-Base interactions energy: -1184.166 where: short stacking energy: -452.928 Base-Backbone interact. energy: -0.425 local terms energy: -479.487319 where: bonds (distance) C4'-P energy: -84.845 bonds (distance) P-C4' energy: -92.372 flat angles C4'-P-C4' energy: -96.791 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -148.550 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1633.860677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.860677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.388641 (E_RNA) where: Base-Base interactions energy: -1194.964 where: short stacking energy: -460.691 Base-Backbone interact. energy: 2.199 local terms energy: -442.624370 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -83.169 flat angles C4'-P-C4' energy: -93.583 flat angles P-C4'-P energy: -55.617 tors. eta vs tors. theta energy: -144.771 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1939.519436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.519436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.687983 (E_RNA) where: Base-Base interactions energy: -1374.684 where: short stacking energy: -571.451 Base-Backbone interact. energy: -0.578 local terms energy: -565.426047 where: bonds (distance) C4'-P energy: -91.724 bonds (distance) P-C4' energy: -97.906 flat angles C4'-P-C4' energy: -119.419 flat angles P-C4'-P energy: -85.127 tors. eta vs tors. theta energy: -171.251 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1954.792762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.792762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.326166 (E_RNA) where: Base-Base interactions energy: -1393.074 where: short stacking energy: -558.860 Base-Backbone interact. energy: -1.829 local terms energy: -561.422677 where: bonds (distance) C4'-P energy: -88.988 bonds (distance) P-C4' energy: -102.359 flat angles C4'-P-C4' energy: -120.696 flat angles P-C4'-P energy: -77.834 tors. eta vs tors. theta energy: -171.546 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1875.379975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.379975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.158009 (E_RNA) where: Base-Base interactions energy: -1350.034 where: short stacking energy: -544.902 Base-Backbone interact. energy: -0.251 local terms energy: -525.873119 where: bonds (distance) C4'-P energy: -82.910 bonds (distance) P-C4' energy: -89.410 flat angles C4'-P-C4' energy: -113.029 flat angles P-C4'-P energy: -78.314 tors. eta vs tors. theta energy: -162.210 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1839.068208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.068208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.333837 (E_RNA) where: Base-Base interactions energy: -1312.456 where: short stacking energy: -523.351 Base-Backbone interact. energy: -0.784 local terms energy: -527.094189 where: bonds (distance) C4'-P energy: -86.456 bonds (distance) P-C4' energy: -84.481 flat angles C4'-P-C4' energy: -109.244 flat angles P-C4'-P energy: -84.767 tors. eta vs tors. theta energy: -162.147 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1807.195680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.195680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.433268 (E_RNA) where: Base-Base interactions energy: -1263.398 where: short stacking energy: -497.338 Base-Backbone interact. energy: 1.419 local terms energy: -546.453909 where: bonds (distance) C4'-P energy: -94.761 bonds (distance) P-C4' energy: -99.031 flat angles C4'-P-C4' energy: -110.302 flat angles P-C4'-P energy: -78.305 tors. eta vs tors. theta energy: -164.054 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1802.328806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.328806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.700517 (E_RNA) where: Base-Base interactions energy: -1300.736 where: short stacking energy: -522.282 Base-Backbone interact. energy: -0.402 local terms energy: -502.563258 where: bonds (distance) C4'-P energy: -83.593 bonds (distance) P-C4' energy: -86.669 flat angles C4'-P-C4' energy: -101.951 flat angles P-C4'-P energy: -70.088 tors. eta vs tors. theta energy: -160.263 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1753.963505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.963505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.071054 (E_RNA) where: Base-Base interactions energy: -1254.905 where: short stacking energy: -500.521 Base-Backbone interact. energy: -0.706 local terms energy: -500.460291 where: bonds (distance) C4'-P energy: -80.934 bonds (distance) P-C4' energy: -89.198 flat angles C4'-P-C4' energy: -110.741 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -156.936 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1715.942702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.942702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.720845 (E_RNA) where: Base-Base interactions energy: -1251.223 where: short stacking energy: -484.915 Base-Backbone interact. energy: -0.767 local terms energy: -465.731318 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -77.616 flat angles C4'-P-C4' energy: -98.440 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -160.585 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1653.423207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.423207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.282224 (E_RNA) where: Base-Base interactions energy: -1203.076 where: short stacking energy: -481.725 Base-Backbone interact. energy: -1.498 local terms energy: -449.708227 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -100.118 flat angles P-C4'-P energy: -68.585 tors. eta vs tors. theta energy: -139.963 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1623.634702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.634702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.616916 (E_RNA) where: Base-Base interactions energy: -1205.509 where: short stacking energy: -471.508 Base-Backbone interact. energy: 0.849 local terms energy: -420.957161 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -92.702 flat angles P-C4'-P energy: -59.207 tors. eta vs tors. theta energy: -145.866 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1981.324661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.324661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.303821 (E_RNA) where: Base-Base interactions energy: -1407.233 where: short stacking energy: -574.762 Base-Backbone interact. energy: 0.340 local terms energy: -575.410725 where: bonds (distance) C4'-P energy: -104.701 bonds (distance) P-C4' energy: -91.408 flat angles C4'-P-C4' energy: -117.355 flat angles P-C4'-P energy: -80.927 tors. eta vs tors. theta energy: -181.019 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1942.462431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.462431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.370753 (E_RNA) where: Base-Base interactions energy: -1374.554 where: short stacking energy: -558.870 Base-Backbone interact. energy: -1.502 local terms energy: -567.313975 where: bonds (distance) C4'-P energy: -97.932 bonds (distance) P-C4' energy: -94.786 flat angles C4'-P-C4' energy: -115.708 flat angles P-C4'-P energy: -86.134 tors. eta vs tors. theta energy: -172.754 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1856.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.089999 (E_RNA) where: Base-Base interactions energy: -1312.420 where: short stacking energy: -534.397 Base-Backbone interact. energy: -1.489 local terms energy: -543.181355 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -96.136 flat angles C4'-P-C4' energy: -112.207 flat angles P-C4'-P energy: -82.848 tors. eta vs tors. theta energy: -167.933 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1823.668949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.668949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.561543 (E_RNA) where: Base-Base interactions energy: -1300.114 where: short stacking energy: -521.932 Base-Backbone interact. energy: -0.626 local terms energy: -523.820869 where: bonds (distance) C4'-P energy: -98.168 bonds (distance) P-C4' energy: -85.343 flat angles C4'-P-C4' energy: -111.898 flat angles P-C4'-P energy: -69.097 tors. eta vs tors. theta energy: -159.314 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1780.524693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.524693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.555071 (E_RNA) where: Base-Base interactions energy: -1285.621 where: short stacking energy: -516.979 Base-Backbone interact. energy: -0.338 local terms energy: -495.595757 where: bonds (distance) C4'-P energy: -84.749 bonds (distance) P-C4' energy: -81.953 flat angles C4'-P-C4' energy: -102.368 flat angles P-C4'-P energy: -69.789 tors. eta vs tors. theta energy: -156.736 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1764.806433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.806433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.823461 (E_RNA) where: Base-Base interactions energy: -1261.440 where: short stacking energy: -505.785 Base-Backbone interact. energy: 0.524 local terms energy: -504.907363 where: bonds (distance) C4'-P energy: -85.287 bonds (distance) P-C4' energy: -98.591 flat angles C4'-P-C4' energy: -103.401 flat angles P-C4'-P energy: -69.567 tors. eta vs tors. theta energy: -148.061 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1757.636670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.636670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.719017 (E_RNA) where: Base-Base interactions energy: -1261.549 where: short stacking energy: -514.306 Base-Backbone interact. energy: -1.546 local terms energy: -496.624641 where: bonds (distance) C4'-P energy: -81.273 bonds (distance) P-C4' energy: -77.984 flat angles C4'-P-C4' energy: -107.229 flat angles P-C4'-P energy: -75.564 tors. eta vs tors. theta energy: -154.575 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1718.896408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.896408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.469237 (E_RNA) where: Base-Base interactions energy: -1246.915 where: short stacking energy: -483.730 Base-Backbone interact. energy: -0.610 local terms energy: -472.944257 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -85.090 flat angles C4'-P-C4' energy: -94.337 flat angles P-C4'-P energy: -69.339 tors. eta vs tors. theta energy: -150.091 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1642.740654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.740654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.505299 (E_RNA) where: Base-Base interactions energy: -1189.598 where: short stacking energy: -462.539 Base-Backbone interact. energy: 0.539 local terms energy: -455.445431 where: bonds (distance) C4'-P energy: -92.965 bonds (distance) P-C4' energy: -72.514 flat angles C4'-P-C4' energy: -88.915 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -145.727 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1625.146168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.146168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.267177 (E_RNA) where: Base-Base interactions energy: -1192.764 where: short stacking energy: -463.080 Base-Backbone interact. energy: 2.439 local terms energy: -436.942131 where: bonds (distance) C4'-P energy: -65.011 bonds (distance) P-C4' energy: -73.765 flat angles C4'-P-C4' energy: -87.867 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -146.487 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1980.251086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.251086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.178980 (E_RNA) where: Base-Base interactions energy: -1410.332 where: short stacking energy: -586.227 Base-Backbone interact. energy: -0.737 local terms energy: -570.110132 where: bonds (distance) C4'-P energy: -82.837 bonds (distance) P-C4' energy: -100.915 flat angles C4'-P-C4' energy: -120.306 flat angles P-C4'-P energy: -89.004 tors. eta vs tors. theta energy: -177.048 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1924.511623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.511623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.105198 (E_RNA) where: Base-Base interactions energy: -1379.775 where: short stacking energy: -551.887 Base-Backbone interact. energy: -1.125 local terms energy: -545.205574 where: bonds (distance) C4'-P energy: -95.818 bonds (distance) P-C4' energy: -85.583 flat angles C4'-P-C4' energy: -112.916 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -172.774 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1863.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.251452 (E_RNA) where: Base-Base interactions energy: -1339.304 where: short stacking energy: -549.986 Base-Backbone interact. energy: 1.740 local terms energy: -526.686486 where: bonds (distance) C4'-P energy: -92.462 bonds (distance) P-C4' energy: -93.393 flat angles C4'-P-C4' energy: -102.975 flat angles P-C4'-P energy: -70.051 tors. eta vs tors. theta energy: -167.805 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1834.463863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.463863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.661255 (E_RNA) where: Base-Base interactions energy: -1318.582 where: short stacking energy: -533.328 Base-Backbone interact. energy: 1.229 local terms energy: -518.309009 where: bonds (distance) C4'-P energy: -85.681 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -100.947 flat angles P-C4'-P energy: -77.337 tors. eta vs tors. theta energy: -167.872 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1822.842607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.842607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.967314 (E_RNA) where: Base-Base interactions energy: -1311.876 where: short stacking energy: -533.229 Base-Backbone interact. energy: -0.589 local terms energy: -512.501911 where: bonds (distance) C4'-P energy: -90.212 bonds (distance) P-C4' energy: -70.684 flat angles C4'-P-C4' energy: -112.864 flat angles P-C4'-P energy: -64.962 tors. eta vs tors. theta energy: -173.780 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: 194 Temperature: 1.150000 Total energy: -1753.418149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.418149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.442769 (E_RNA) where: Base-Base interactions energy: -1263.919 where: short stacking energy: -506.693 Base-Backbone interact. energy: 2.511 local terms energy: -494.035076 where: bonds (distance) C4'-P energy: -86.257 bonds (distance) P-C4' energy: -82.646 flat angles C4'-P-C4' energy: -105.425 flat angles P-C4'-P energy: -68.815 tors. eta vs tors. theta energy: -150.893 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1748.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.359581 (E_RNA) where: Base-Base interactions energy: -1273.612 where: short stacking energy: -516.100 Base-Backbone interact. energy: 1.275 local terms energy: -478.022305 where: bonds (distance) C4'-P energy: -72.800 bonds (distance) P-C4' energy: -78.493 flat angles C4'-P-C4' energy: -101.919 flat angles P-C4'-P energy: -60.609 tors. eta vs tors. theta energy: -164.200 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1724.939227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.939227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.938826 (E_RNA) where: Base-Base interactions energy: -1246.786 where: short stacking energy: -481.416 Base-Backbone interact. energy: -0.297 local terms energy: -479.856260 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -95.999 flat angles C4'-P-C4' energy: -101.575 flat angles P-C4'-P energy: -68.017 tors. eta vs tors. theta energy: -146.135 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1646.774779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.774779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.656369 (E_RNA) where: Base-Base interactions energy: -1190.507 where: short stacking energy: -454.545 Base-Backbone interact. energy: 2.621 local terms energy: -460.770297 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -81.208 flat angles C4'-P-C4' energy: -99.354 flat angles P-C4'-P energy: -66.608 tors. eta vs tors. theta energy: -141.285 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1629.001227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.001227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.365730 (E_RNA) where: Base-Base interactions energy: -1167.095 where: short stacking energy: -437.859 Base-Backbone interact. energy: -1.415 local terms energy: -462.856040 where: bonds (distance) C4'-P energy: -79.147 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -101.961 flat angles P-C4'-P energy: -63.123 tors. eta vs tors. theta energy: -140.760 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1948.934562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.934562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.736869 (E_RNA) where: Base-Base interactions energy: -1386.532 where: short stacking energy: -560.945 Base-Backbone interact. energy: -0.688 local terms energy: -562.516872 where: bonds (distance) C4'-P energy: -98.121 bonds (distance) P-C4' energy: -101.462 flat angles C4'-P-C4' energy: -109.773 flat angles P-C4'-P energy: -82.431 tors. eta vs tors. theta energy: -170.730 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1893.586966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.586966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.367191 (E_RNA) where: Base-Base interactions energy: -1359.321 where: short stacking energy: -550.209 Base-Backbone interact. energy: -0.204 local terms energy: -534.843058 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -89.404 flat angles C4'-P-C4' energy: -114.643 flat angles P-C4'-P energy: -75.193 tors. eta vs tors. theta energy: -170.132 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1907.198961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.198961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.503500 (E_RNA) where: Base-Base interactions energy: -1344.271 where: short stacking energy: -549.466 Base-Backbone interact. energy: -0.958 local terms energy: -563.274063 where: bonds (distance) C4'-P energy: -92.607 bonds (distance) P-C4' energy: -105.807 flat angles C4'-P-C4' energy: -112.918 flat angles P-C4'-P energy: -80.662 tors. eta vs tors. theta energy: -171.280 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1837.570228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.570228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.847318 (E_RNA) where: Base-Base interactions energy: -1313.041 where: short stacking energy: -532.474 Base-Backbone interact. energy: 1.825 local terms energy: -527.631164 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -92.395 flat angles C4'-P-C4' energy: -112.280 flat angles P-C4'-P energy: -73.113 tors. eta vs tors. theta energy: -172.289 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1781.617491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.617491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.140265 (E_RNA) where: Base-Base interactions energy: -1266.790 where: short stacking energy: -513.597 Base-Backbone interact. energy: -0.863 local terms energy: -515.486792 where: bonds (distance) C4'-P energy: -85.125 bonds (distance) P-C4' energy: -92.543 flat angles C4'-P-C4' energy: -106.148 flat angles P-C4'-P energy: -71.158 tors. eta vs tors. theta energy: -160.513 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1798.344091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.344091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.466024 (E_RNA) where: Base-Base interactions energy: -1299.870 where: short stacking energy: -523.090 Base-Backbone interact. energy: -0.378 local terms energy: -500.217876 where: bonds (distance) C4'-P energy: -73.101 bonds (distance) P-C4' energy: -80.496 flat angles C4'-P-C4' energy: -107.612 flat angles P-C4'-P energy: -75.884 tors. eta vs tors. theta energy: -163.125 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1740.944727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.944727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.905108 (E_RNA) where: Base-Base interactions energy: -1256.849 where: short stacking energy: -501.430 Base-Backbone interact. energy: -0.701 local terms energy: -485.355138 where: bonds (distance) C4'-P energy: -80.812 bonds (distance) P-C4' energy: -83.648 flat angles C4'-P-C4' energy: -100.850 flat angles P-C4'-P energy: -63.175 tors. eta vs tors. theta energy: -156.871 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: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1687.381135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.381135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.572204 (E_RNA) where: Base-Base interactions energy: -1237.137 where: short stacking energy: -488.238 Base-Backbone interact. energy: -1.556 local terms energy: -451.879808 where: bonds (distance) C4'-P energy: -72.994 bonds (distance) P-C4' energy: -73.134 flat angles C4'-P-C4' energy: -97.688 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -149.779 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1648.506114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.506114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.105154 (E_RNA) where: Base-Base interactions energy: -1195.069 where: short stacking energy: -456.745 Base-Backbone interact. energy: 0.188 local terms energy: -457.224141 where: bonds (distance) C4'-P energy: -72.479 bonds (distance) P-C4' energy: -69.152 flat angles C4'-P-C4' energy: -108.066 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -147.935 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1612.109465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.109465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.939773 (E_RNA) where: Base-Base interactions energy: -1185.289 where: short stacking energy: -479.479 Base-Backbone interact. energy: 4.193 local terms energy: -433.843397 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -81.130 flat angles C4'-P-C4' energy: -88.969 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -141.662 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1948.670174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.670174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.964809 (E_RNA) where: Base-Base interactions energy: -1389.520 where: short stacking energy: -578.320 Base-Backbone interact. energy: 0.534 local terms energy: -560.978920 where: bonds (distance) C4'-P energy: -90.281 bonds (distance) P-C4' energy: -98.271 flat angles C4'-P-C4' energy: -118.323 flat angles P-C4'-P energy: -79.821 tors. eta vs tors. theta energy: -174.283 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1885.270684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.270684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.870042 (E_RNA) where: Base-Base interactions energy: -1323.590 where: short stacking energy: -558.657 Base-Backbone interact. energy: -0.973 local terms energy: -562.307952 where: bonds (distance) C4'-P energy: -93.422 bonds (distance) P-C4' energy: -107.349 flat angles C4'-P-C4' energy: -115.039 flat angles P-C4'-P energy: -74.738 tors. eta vs tors. theta energy: -171.760 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1903.450799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.450799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.637671 (E_RNA) where: Base-Base interactions energy: -1348.878 where: short stacking energy: -561.136 Base-Backbone interact. energy: -2.133 local terms energy: -553.626139 where: bonds (distance) C4'-P energy: -87.861 bonds (distance) P-C4' energy: -91.266 flat angles C4'-P-C4' energy: -118.735 flat angles P-C4'-P energy: -82.008 tors. eta vs tors. theta energy: -173.756 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1820.617955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.617955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.482972 (E_RNA) where: Base-Base interactions energy: -1312.729 where: short stacking energy: -514.883 Base-Backbone interact. energy: -0.627 local terms energy: -508.126672 where: bonds (distance) C4'-P energy: -85.895 bonds (distance) P-C4' energy: -89.218 flat angles C4'-P-C4' energy: -105.037 flat angles P-C4'-P energy: -70.116 tors. eta vs tors. theta energy: -157.861 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1790.550877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.550877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.276356 (E_RNA) where: Base-Base interactions energy: -1272.968 where: short stacking energy: -498.313 Base-Backbone interact. energy: -0.319 local terms energy: -518.989553 where: bonds (distance) C4'-P energy: -89.703 bonds (distance) P-C4' energy: -94.546 flat angles C4'-P-C4' energy: -107.351 flat angles P-C4'-P energy: -70.273 tors. eta vs tors. theta energy: -157.117 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1765.614642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.614642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.028279 (E_RNA) where: Base-Base interactions energy: -1272.379 where: short stacking energy: -502.742 Base-Backbone interact. energy: 2.179 local terms energy: -496.828459 where: bonds (distance) C4'-P energy: -92.497 bonds (distance) P-C4' energy: -79.150 flat angles C4'-P-C4' energy: -107.335 flat angles P-C4'-P energy: -68.918 tors. eta vs tors. theta energy: -148.928 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1760.419590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.419590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.792953 (E_RNA) where: Base-Base interactions energy: -1253.639 where: short stacking energy: -498.504 Base-Backbone interact. energy: -0.594 local terms energy: -507.559115 where: bonds (distance) C4'-P energy: -82.896 bonds (distance) P-C4' energy: -97.850 flat angles C4'-P-C4' energy: -102.746 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -159.153 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1722.910115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.910115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.001904 (E_RNA) where: Base-Base interactions energy: -1238.351 where: short stacking energy: -476.345 Base-Backbone interact. energy: 1.406 local terms energy: -487.057690 where: bonds (distance) C4'-P energy: -98.262 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -92.675 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -155.828 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1649.003494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.003494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.341435 (E_RNA) where: Base-Base interactions energy: -1179.210 where: short stacking energy: -450.245 Base-Backbone interact. energy: -0.982 local terms energy: -470.149822 where: bonds (distance) C4'-P energy: -83.701 bonds (distance) P-C4' energy: -86.392 flat angles C4'-P-C4' energy: -87.183 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -143.055 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1625.646702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.646702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.098562 (E_RNA) where: Base-Base interactions energy: -1197.222 where: short stacking energy: -477.748 Base-Backbone interact. energy: 1.289 local terms energy: -431.165566 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -92.286 flat angles P-C4'-P energy: -62.419 tors. eta vs tors. theta energy: -142.561 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1957.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.588086 (E_RNA) where: Base-Base interactions energy: -1388.538 where: short stacking energy: -581.889 Base-Backbone interact. energy: -0.541 local terms energy: -569.509324 where: bonds (distance) C4'-P energy: -104.216 bonds (distance) P-C4' energy: -89.540 flat angles C4'-P-C4' energy: -111.546 flat angles P-C4'-P energy: -86.756 tors. eta vs tors. theta energy: -177.451 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1913.859279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.859279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.984320 (E_RNA) where: Base-Base interactions energy: -1361.171 where: short stacking energy: -547.372 Base-Backbone interact. energy: 1.821 local terms energy: -555.634429 where: bonds (distance) C4'-P energy: -91.963 bonds (distance) P-C4' energy: -98.451 flat angles C4'-P-C4' energy: -115.186 flat angles P-C4'-P energy: -81.301 tors. eta vs tors. theta energy: -168.734 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1864.782007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.782007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.800818 (E_RNA) where: Base-Base interactions energy: -1309.553 where: short stacking energy: -524.099 Base-Backbone interact. energy: -0.747 local terms energy: -555.501287 where: bonds (distance) C4'-P energy: -102.134 bonds (distance) P-C4' energy: -99.196 flat angles C4'-P-C4' energy: -110.655 flat angles P-C4'-P energy: -73.990 tors. eta vs tors. theta energy: -169.527 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. 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: -1822.820601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.820601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.061251 (E_RNA) where: Base-Base interactions energy: -1318.878 where: short stacking energy: -523.120 Base-Backbone interact. energy: 1.306 local terms energy: -506.489688 where: bonds (distance) C4'-P energy: -92.155 bonds (distance) P-C4' energy: -81.947 flat angles C4'-P-C4' energy: -95.974 flat angles P-C4'-P energy: -75.904 tors. eta vs tors. theta energy: -160.509 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1818.442113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.442113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.845898 (E_RNA) where: Base-Base interactions energy: -1290.765 where: short stacking energy: -516.960 Base-Backbone interact. energy: -0.555 local terms energy: -528.525502 where: bonds (distance) C4'-P energy: -91.617 bonds (distance) P-C4' energy: -89.878 flat angles C4'-P-C4' energy: -109.210 flat angles P-C4'-P energy: -74.593 tors. eta vs tors. theta energy: -163.227 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1754.040000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.040000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.139901 (E_RNA) where: Base-Base interactions energy: -1264.301 where: short stacking energy: -498.572 Base-Backbone interact. energy: -1.673 local terms energy: -490.165209 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -84.099 flat angles C4'-P-C4' energy: -110.765 flat angles P-C4'-P energy: -66.592 tors. eta vs tors. theta energy: -159.746 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1756.935448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.701898 (E_RNA) where: Base-Base interactions energy: -1284.336 where: short stacking energy: -518.022 Base-Backbone interact. energy: 3.321 local terms energy: -478.686740 where: bonds (distance) C4'-P energy: -73.728 bonds (distance) P-C4' energy: -85.384 flat angles C4'-P-C4' energy: -96.236 flat angles P-C4'-P energy: -68.566 tors. eta vs tors. theta energy: -154.772 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1715.451839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.451839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.453375 (E_RNA) where: Base-Base interactions energy: -1255.371 where: short stacking energy: -499.307 Base-Backbone interact. energy: 6.529 local terms energy: -468.611328 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -103.240 flat angles P-C4'-P energy: -63.453 tors. eta vs tors. theta energy: -156.258 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1688.294809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.294809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.471775 (E_RNA) where: Base-Base interactions energy: -1223.620 where: short stacking energy: -479.615 Base-Backbone interact. energy: -0.144 local terms energy: -466.707384 where: bonds (distance) C4'-P energy: -88.877 bonds (distance) P-C4' energy: -73.566 flat angles C4'-P-C4' energy: -100.138 flat angles P-C4'-P energy: -63.323 tors. eta vs tors. theta energy: -140.805 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1614.433001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.433001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.684458 (E_RNA) where: Base-Base interactions energy: -1172.015 where: short stacking energy: -462.283 Base-Backbone interact. energy: 0.698 local terms energy: -446.366810 where: bonds (distance) C4'-P energy: -80.178 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -98.200 flat angles P-C4'-P energy: -64.773 tors. eta vs tors. theta energy: -142.176 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1967.191768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.191768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.240648 (E_RNA) where: Base-Base interactions energy: -1399.365 where: short stacking energy: -570.691 Base-Backbone interact. energy: -1.100 local terms energy: -567.776129 where: bonds (distance) C4'-P energy: -82.184 bonds (distance) P-C4' energy: -98.285 flat angles C4'-P-C4' energy: -124.206 flat angles P-C4'-P energy: -86.840 tors. eta vs tors. theta energy: -176.261 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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1923.025021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.025021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.020544 (E_RNA) where: Base-Base interactions energy: -1364.983 where: short stacking energy: -559.207 Base-Backbone interact. energy: -0.286 local terms energy: -558.751439 where: bonds (distance) C4'-P energy: -101.638 bonds (distance) P-C4' energy: -91.049 flat angles C4'-P-C4' energy: -111.934 flat angles P-C4'-P energy: -80.879 tors. eta vs tors. theta energy: -173.251 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1858.114552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.114552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.518226 (E_RNA) where: Base-Base interactions energy: -1317.325 where: short stacking energy: -536.169 Base-Backbone interact. energy: -1.110 local terms energy: -541.082656 where: bonds (distance) C4'-P energy: -98.036 bonds (distance) P-C4' energy: -72.250 flat angles C4'-P-C4' energy: -121.398 flat angles P-C4'-P energy: -85.607 tors. eta vs tors. theta energy: -163.792 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1857.398985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.398985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.302067 (E_RNA) where: Base-Base interactions energy: -1305.759 where: short stacking energy: -531.378 Base-Backbone interact. energy: -0.431 local terms energy: -552.111941 where: bonds (distance) C4'-P energy: -104.006 bonds (distance) P-C4' energy: -92.405 flat angles C4'-P-C4' energy: -110.087 flat angles P-C4'-P energy: -82.559 tors. eta vs tors. theta energy: -163.056 Dist. restrs. and SS energy: 0.903 (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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1805.206227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.206227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.400133 (E_RNA) where: Base-Base interactions energy: -1298.038 where: short stacking energy: -537.262 Base-Backbone interact. energy: -0.457 local terms energy: -507.905244 where: bonds (distance) C4'-P energy: -83.572 bonds (distance) P-C4' energy: -85.253 flat angles C4'-P-C4' energy: -102.176 flat angles P-C4'-P energy: -68.073 tors. eta vs tors. theta energy: -168.832 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1727.156795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.156795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.122199 (E_RNA) where: Base-Base interactions energy: -1231.124 where: short stacking energy: -485.153 Base-Backbone interact. energy: 0.320 local terms energy: -498.317923 where: bonds (distance) C4'-P energy: -89.774 bonds (distance) P-C4' energy: -94.817 flat angles C4'-P-C4' energy: -106.601 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -147.297 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1751.955560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.955560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.966808 (E_RNA) where: Base-Base interactions energy: -1260.784 where: short stacking energy: -503.513 Base-Backbone interact. energy: -0.509 local terms energy: -492.673824 where: bonds (distance) C4'-P energy: -84.316 bonds (distance) P-C4' energy: -78.638 flat angles C4'-P-C4' energy: -102.590 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -155.617 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1708.020731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.020731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.506055 (E_RNA) where: Base-Base interactions energy: -1218.726 where: short stacking energy: -473.266 Base-Backbone interact. energy: -0.308 local terms energy: -490.471681 where: bonds (distance) C4'-P energy: -72.491 bonds (distance) P-C4' energy: -92.456 flat angles C4'-P-C4' energy: -95.040 flat angles P-C4'-P energy: -75.272 tors. eta vs tors. theta energy: -155.212 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1639.126686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.126686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.165399 (E_RNA) where: Base-Base interactions energy: -1181.521 where: short stacking energy: -474.443 Base-Backbone interact. energy: -0.347 local terms energy: -461.297111 where: bonds (distance) C4'-P energy: -82.813 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -94.194 flat angles P-C4'-P energy: -63.340 tors. eta vs tors. theta energy: -148.877 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1661.300897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.300897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.813791 (E_RNA) where: Base-Base interactions energy: -1196.898 where: short stacking energy: -468.883 Base-Backbone interact. energy: -0.520 local terms energy: -465.395718 where: bonds (distance) C4'-P energy: -80.875 bonds (distance) P-C4' energy: -76.963 flat angles C4'-P-C4' energy: -94.524 flat angles P-C4'-P energy: -74.814 tors. eta vs tors. theta energy: -138.220 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1966.199582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.199582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.958529 (E_RNA) where: Base-Base interactions energy: -1398.708 where: short stacking energy: -568.939 Base-Backbone interact. energy: -0.700 local terms energy: -567.550602 where: bonds (distance) C4'-P energy: -89.862 bonds (distance) P-C4' energy: -99.210 flat angles C4'-P-C4' energy: -112.645 flat angles P-C4'-P energy: -88.483 tors. eta vs tors. theta energy: -177.350 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1906.880446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.880446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.818417 (E_RNA) where: Base-Base interactions energy: -1356.994 where: short stacking energy: -550.546 Base-Backbone interact. energy: -0.651 local terms energy: -550.173649 where: bonds (distance) C4'-P energy: -95.865 bonds (distance) P-C4' energy: -86.162 flat angles C4'-P-C4' energy: -114.159 flat angles P-C4'-P energy: -79.372 tors. eta vs tors. theta energy: -174.615 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1855.623055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.623055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.751799 (E_RNA) where: Base-Base interactions energy: -1329.243 where: short stacking energy: -529.759 Base-Backbone interact. energy: -0.057 local terms energy: -527.452458 where: bonds (distance) C4'-P energy: -93.069 bonds (distance) P-C4' energy: -90.720 flat angles C4'-P-C4' energy: -109.040 flat angles P-C4'-P energy: -75.297 tors. eta vs tors. theta energy: -159.328 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1836.446293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.446293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.726147 (E_RNA) where: Base-Base interactions energy: -1313.879 where: short stacking energy: -532.912 Base-Backbone interact. energy: 1.704 local terms energy: -525.551065 where: bonds (distance) C4'-P energy: -93.145 bonds (distance) P-C4' energy: -85.397 flat angles C4'-P-C4' energy: -119.313 flat angles P-C4'-P energy: -60.456 tors. eta vs tors. theta energy: -167.240 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1823.722625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.722625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.137289 (E_RNA) where: Base-Base interactions energy: -1317.689 where: short stacking energy: -526.631 Base-Backbone interact. energy: -0.141 local terms energy: -507.308143 where: bonds (distance) C4'-P energy: -91.181 bonds (distance) P-C4' energy: -79.976 flat angles C4'-P-C4' energy: -106.007 flat angles P-C4'-P energy: -72.549 tors. eta vs tors. theta energy: -157.595 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1772.029114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.029114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.857026 (E_RNA) where: Base-Base interactions energy: -1263.865 where: short stacking energy: -505.415 Base-Backbone interact. energy: -0.449 local terms energy: -509.543159 where: bonds (distance) C4'-P energy: -76.204 bonds (distance) P-C4' energy: -90.862 flat angles C4'-P-C4' energy: -111.370 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -167.527 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1715.436245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.436245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.132093 (E_RNA) where: Base-Base interactions energy: -1232.541 where: short stacking energy: -492.352 Base-Backbone interact. energy: -0.947 local terms energy: -484.644893 where: bonds (distance) C4'-P energy: -72.586 bonds (distance) P-C4' energy: -85.314 flat angles C4'-P-C4' energy: -106.919 flat angles P-C4'-P energy: -63.150 tors. eta vs tors. theta energy: -156.676 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1705.289812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.289812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.852672 (E_RNA) where: Base-Base interactions energy: -1239.715 where: short stacking energy: -479.778 Base-Backbone interact. energy: 0.171 local terms energy: -467.308033 where: bonds (distance) C4'-P energy: -80.914 bonds (distance) P-C4' energy: -77.275 flat angles C4'-P-C4' energy: -97.478 flat angles P-C4'-P energy: -68.286 tors. eta vs tors. theta energy: -143.355 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1658.333544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.333544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.999827 (E_RNA) where: Base-Base interactions energy: -1205.818 where: short stacking energy: -459.553 Base-Backbone interact. energy: -0.379 local terms energy: -453.803026 where: bonds (distance) C4'-P energy: -72.959 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -103.895 flat angles P-C4'-P energy: -60.259 tors. eta vs tors. theta energy: -141.905 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1629.666854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.666854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.907047 (E_RNA) where: Base-Base interactions energy: -1178.668 where: short stacking energy: -450.171 Base-Backbone interact. energy: -2.315 local terms energy: -449.923851 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -80.817 flat angles C4'-P-C4' energy: -95.769 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -140.725 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1958.519834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.519834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.437980 (E_RNA) where: Base-Base interactions energy: -1378.343 where: short stacking energy: -558.743 Base-Backbone interact. energy: -2.238 local terms energy: -578.857205 where: bonds (distance) C4'-P energy: -98.712 bonds (distance) P-C4' energy: -93.466 flat angles C4'-P-C4' energy: -125.054 flat angles P-C4'-P energy: -89.917 tors. eta vs tors. theta energy: -171.708 Dist. restrs. and SS energy: 0.918 (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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1907.199367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.199367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.002629 (E_RNA) where: Base-Base interactions energy: -1352.772 where: short stacking energy: -554.609 Base-Backbone interact. energy: -0.041 local terms energy: -555.189478 where: bonds (distance) C4'-P energy: -92.151 bonds (distance) P-C4' energy: -96.087 flat angles C4'-P-C4' energy: -117.401 flat angles P-C4'-P energy: -80.691 tors. eta vs tors. theta energy: -168.859 Dist. restrs. and SS energy: 0.803 (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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1885.274787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.274787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.047419 (E_RNA) where: Base-Base interactions energy: -1328.023 where: short stacking energy: -533.823 Base-Backbone interact. energy: -0.498 local terms energy: -557.525981 where: bonds (distance) C4'-P energy: -89.248 bonds (distance) P-C4' energy: -92.392 flat angles C4'-P-C4' energy: -119.710 flat angles P-C4'-P energy: -82.573 tors. eta vs tors. theta energy: -173.604 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1828.020255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.020255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.244808 (E_RNA) where: Base-Base interactions energy: -1306.417 where: short stacking energy: -534.960 Base-Backbone interact. energy: 0.135 local terms energy: -522.962012 where: bonds (distance) C4'-P energy: -79.259 bonds (distance) P-C4' energy: -89.648 flat angles C4'-P-C4' energy: -117.869 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -166.589 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1828.168593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.168593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.602679 (E_RNA) where: Base-Base interactions energy: -1318.084 where: short stacking energy: -533.380 Base-Backbone interact. energy: -0.367 local terms energy: -511.151954 where: bonds (distance) C4'-P energy: -88.324 bonds (distance) P-C4' energy: -81.932 flat angles C4'-P-C4' energy: -114.242 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -166.262 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1772.241230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.241230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.809198 (E_RNA) where: Base-Base interactions energy: -1281.396 where: short stacking energy: -525.763 Base-Backbone interact. energy: -0.310 local terms energy: -492.103350 where: bonds (distance) C4'-P energy: -85.903 bonds (distance) P-C4' energy: -83.456 flat angles C4'-P-C4' energy: -96.719 flat angles P-C4'-P energy: -64.503 tors. eta vs tors. theta energy: -161.523 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1751.799850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.799850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.652161 (E_RNA) where: Base-Base interactions energy: -1240.059 where: short stacking energy: -482.939 Base-Backbone interact. energy: -0.786 local terms energy: -513.807941 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -108.755 flat angles P-C4'-P energy: -75.484 tors. eta vs tors. theta energy: -153.179 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1678.683327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.683327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.370656 (E_RNA) where: Base-Base interactions energy: -1203.926 where: short stacking energy: -473.465 Base-Backbone interact. energy: 2.115 local terms energy: -478.559526 where: bonds (distance) C4'-P energy: -84.880 bonds (distance) P-C4' energy: -76.623 flat angles C4'-P-C4' energy: -97.038 flat angles P-C4'-P energy: -68.723 tors. eta vs tors. theta energy: -151.296 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1663.158485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.158485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.170244 (E_RNA) where: Base-Base interactions energy: -1207.771 where: short stacking energy: -482.368 Base-Backbone interact. energy: -0.420 local terms energy: -456.979052 where: bonds (distance) C4'-P energy: -78.405 bonds (distance) P-C4' energy: -81.342 flat angles C4'-P-C4' energy: -91.637 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -147.427 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1611.214009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.214009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.521541 (E_RNA) where: Base-Base interactions energy: -1176.490 where: short stacking energy: -457.647 Base-Backbone interact. energy: -0.267 local terms energy: -435.764916 where: bonds (distance) C4'-P energy: -81.224 bonds (distance) P-C4' energy: -73.027 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -143.178 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1964.944947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.944947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.145796 (E_RNA) where: Base-Base interactions energy: -1389.156 where: short stacking energy: -567.513 Base-Backbone interact. energy: -0.839 local terms energy: -576.151324 where: bonds (distance) C4'-P energy: -101.395 bonds (distance) P-C4' energy: -95.048 flat angles C4'-P-C4' energy: -119.963 flat angles P-C4'-P energy: -83.792 tors. eta vs tors. theta energy: -175.953 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1921.035242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.035242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.225622 (E_RNA) where: Base-Base interactions energy: -1350.519 where: short stacking energy: -560.586 Base-Backbone interact. energy: -0.230 local terms energy: -571.476469 where: bonds (distance) C4'-P energy: -95.669 bonds (distance) P-C4' energy: -99.496 flat angles C4'-P-C4' energy: -117.863 flat angles P-C4'-P energy: -85.571 tors. eta vs tors. theta energy: -172.877 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1903.434295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.434295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.855819 (E_RNA) where: Base-Base interactions energy: -1352.415 where: short stacking energy: -545.708 Base-Backbone interact. energy: -0.900 local terms energy: -551.540450 where: bonds (distance) C4'-P energy: -87.668 bonds (distance) P-C4' energy: -91.679 flat angles C4'-P-C4' energy: -111.663 flat angles P-C4'-P energy: -84.336 tors. eta vs tors. theta energy: -176.194 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1855.401325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.401325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.615162 (E_RNA) where: Base-Base interactions energy: -1325.452 where: short stacking energy: -536.381 Base-Backbone interact. energy: -0.132 local terms energy: -531.030950 where: bonds (distance) C4'-P energy: -88.124 bonds (distance) P-C4' energy: -98.595 flat angles C4'-P-C4' energy: -101.341 flat angles P-C4'-P energy: -72.980 tors. eta vs tors. theta energy: -169.990 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1779.433049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.433049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.945623 (E_RNA) where: Base-Base interactions energy: -1274.970 where: short stacking energy: -507.039 Base-Backbone interact. energy: -0.256 local terms energy: -505.720371 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -82.349 flat angles C4'-P-C4' energy: -109.634 flat angles P-C4'-P energy: -73.871 tors. eta vs tors. theta energy: -155.346 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1758.728480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.728480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.617338 (E_RNA) where: Base-Base interactions energy: -1273.749 where: short stacking energy: -503.269 Base-Backbone interact. energy: -0.493 local terms energy: -485.375031 where: bonds (distance) C4'-P energy: -78.033 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -105.384 flat angles P-C4'-P energy: -71.121 tors. eta vs tors. theta energy: -152.885 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1722.901739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.901739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.330396 (E_RNA) where: Base-Base interactions energy: -1266.226 where: short stacking energy: -495.839 Base-Backbone interact. energy: -0.397 local terms energy: -457.706907 where: bonds (distance) C4'-P energy: -79.953 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -91.561 flat angles P-C4'-P energy: -59.683 tors. eta vs tors. theta energy: -151.018 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1704.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.093919 (E_RNA) where: Base-Base interactions energy: -1245.061 where: short stacking energy: -481.646 Base-Backbone interact. energy: 2.485 local terms energy: -463.518380 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -80.470 flat angles C4'-P-C4' energy: -107.508 flat angles P-C4'-P energy: -62.396 tors. eta vs tors. theta energy: -148.961 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1625.723993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.723993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.948716 (E_RNA) where: Base-Base interactions energy: -1185.758 where: short stacking energy: -457.680 Base-Backbone interact. energy: -0.258 local terms energy: -441.932983 where: bonds (distance) C4'-P energy: -71.465 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -88.086 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -148.936 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1606.872870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.872870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.607397 (E_RNA) where: Base-Base interactions energy: -1188.063 where: short stacking energy: -469.225 Base-Backbone interact. energy: 2.583 local terms energy: -424.127109 where: bonds (distance) C4'-P energy: -62.009 bonds (distance) P-C4' energy: -72.162 flat angles C4'-P-C4' energy: -94.143 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -140.502 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1941.109672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.109672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.043521 (E_RNA) where: Base-Base interactions energy: -1368.567 where: short stacking energy: -555.480 Base-Backbone interact. energy: -0.500 local terms energy: -572.976370 where: bonds (distance) C4'-P energy: -96.020 bonds (distance) P-C4' energy: -106.338 flat angles C4'-P-C4' energy: -118.779 flat angles P-C4'-P energy: -82.659 tors. eta vs tors. theta energy: -169.180 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1940.726851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.726851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.253094 (E_RNA) where: Base-Base interactions energy: -1380.636 where: short stacking energy: -548.365 Base-Backbone interact. energy: -1.628 local terms energy: -558.988375 where: bonds (distance) C4'-P energy: -97.844 bonds (distance) P-C4' energy: -96.174 flat angles C4'-P-C4' energy: -112.634 flat angles P-C4'-P energy: -82.731 tors. eta vs tors. theta energy: -169.605 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1855.838255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.838255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.517341 (E_RNA) where: Base-Base interactions energy: -1316.829 where: short stacking energy: -535.762 Base-Backbone interact. energy: -0.574 local terms energy: -540.114755 where: bonds (distance) C4'-P energy: -88.888 bonds (distance) P-C4' energy: -94.496 flat angles C4'-P-C4' energy: -114.775 flat angles P-C4'-P energy: -78.842 tors. eta vs tors. theta energy: -163.113 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1857.405895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.405895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.794096 (E_RNA) where: Base-Base interactions energy: -1329.627 where: short stacking energy: -543.621 Base-Backbone interact. energy: -0.026 local terms energy: -529.141450 where: bonds (distance) C4'-P energy: -91.213 bonds (distance) P-C4' energy: -91.057 flat angles C4'-P-C4' energy: -109.171 flat angles P-C4'-P energy: -70.673 tors. eta vs tors. theta energy: -167.027 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1775.954009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.667228 (E_RNA) where: Base-Base interactions energy: -1279.366 where: short stacking energy: -500.336 Base-Backbone interact. energy: -0.066 local terms energy: -498.234769 where: bonds (distance) C4'-P energy: -84.349 bonds (distance) P-C4' energy: -81.780 flat angles C4'-P-C4' energy: -106.743 flat angles P-C4'-P energy: -67.162 tors. eta vs tors. theta energy: -158.201 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1782.691519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.691519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.488964 (E_RNA) where: Base-Base interactions energy: -1270.459 where: short stacking energy: -505.769 Base-Backbone interact. energy: -0.526 local terms energy: -512.504113 where: bonds (distance) C4'-P energy: -86.376 bonds (distance) P-C4' energy: -81.560 flat angles C4'-P-C4' energy: -113.486 flat angles P-C4'-P energy: -73.553 tors. eta vs tors. theta energy: -157.529 Dist. restrs. and SS energy: 0.797 (S_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: 202 Temperature: 1.200000 Total energy: -1715.071000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.071000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.151885 (E_RNA) where: Base-Base interactions energy: -1227.098 where: short stacking energy: -487.810 Base-Backbone interact. energy: 1.644 local terms energy: -491.697420 where: bonds (distance) C4'-P energy: -82.108 bonds (distance) P-C4' energy: -91.760 flat angles C4'-P-C4' energy: -104.052 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -147.755 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1706.111747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.111747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.576030 (E_RNA) where: Base-Base interactions energy: -1214.794 where: short stacking energy: -473.530 Base-Backbone interact. energy: -1.300 local terms energy: -491.482344 where: bonds (distance) C4'-P energy: -88.678 bonds (distance) P-C4' energy: -91.071 flat angles C4'-P-C4' energy: -94.432 flat angles P-C4'-P energy: -60.131 tors. eta vs tors. theta energy: -157.171 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1663.061416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.061416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.786249 (E_RNA) where: Base-Base interactions energy: -1204.440 where: short stacking energy: -471.849 Base-Backbone interact. energy: -0.883 local terms energy: -460.462569 where: bonds (distance) C4'-P energy: -64.274 bonds (distance) P-C4' energy: -81.268 flat angles C4'-P-C4' energy: -103.517 flat angles P-C4'-P energy: -64.628 tors. eta vs tors. theta energy: -146.776 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1594.549398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.549398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.675376 (E_RNA) where: Base-Base interactions energy: -1187.611 where: short stacking energy: -449.835 Base-Backbone interact. energy: -0.851 local terms energy: -408.213357 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -105.499 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -138.226 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1949.149080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.149080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.847583 (E_RNA) where: Base-Base interactions energy: -1371.960 where: short stacking energy: -564.002 Base-Backbone interact. energy: -0.561 local terms energy: -577.326912 where: bonds (distance) C4'-P energy: -95.282 bonds (distance) P-C4' energy: -102.229 flat angles C4'-P-C4' energy: -115.606 flat angles P-C4'-P energy: -93.498 tors. eta vs tors. theta energy: -170.712 Dist. restrs. and SS energy: 0.699 (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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1899.708802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.708802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.309890 (E_RNA) where: Base-Base interactions energy: -1345.364 where: short stacking energy: -545.440 Base-Backbone interact. energy: -0.617 local terms energy: -555.329619 where: bonds (distance) C4'-P energy: -91.761 bonds (distance) P-C4' energy: -95.300 flat angles C4'-P-C4' energy: -112.787 flat angles P-C4'-P energy: -84.314 tors. eta vs tors. theta energy: -171.167 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1888.251152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.251152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.538441 (E_RNA) where: Base-Base interactions energy: -1330.348 where: short stacking energy: -540.650 Base-Backbone interact. energy: -0.717 local terms energy: -558.473276 where: bonds (distance) C4'-P energy: -98.827 bonds (distance) P-C4' energy: -101.259 flat angles C4'-P-C4' energy: -112.687 flat angles P-C4'-P energy: -77.220 tors. eta vs tors. theta energy: -168.480 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1853.672753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.672753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.322940 (E_RNA) where: Base-Base interactions energy: -1340.987 where: short stacking energy: -547.952 Base-Backbone interact. energy: -1.869 local terms energy: -511.467089 where: bonds (distance) C4'-P energy: -65.854 bonds (distance) P-C4' energy: -95.189 flat angles C4'-P-C4' energy: -106.292 flat angles P-C4'-P energy: -69.255 tors. eta vs tors. theta energy: -174.877 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1785.284073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.284073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.603184 (E_RNA) where: Base-Base interactions energy: -1272.526 where: short stacking energy: -515.066 Base-Backbone interact. energy: -0.543 local terms energy: -513.534568 where: bonds (distance) C4'-P energy: -87.875 bonds (distance) P-C4' energy: -88.908 flat angles C4'-P-C4' energy: -102.309 flat angles P-C4'-P energy: -73.485 tors. eta vs tors. theta energy: -160.958 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1797.802706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.802706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.628997 (E_RNA) where: Base-Base interactions energy: -1263.240 where: short stacking energy: -506.224 Base-Backbone interact. energy: -0.559 local terms energy: -535.830563 where: bonds (distance) C4'-P energy: -95.891 bonds (distance) P-C4' energy: -84.959 flat angles C4'-P-C4' energy: -111.777 flat angles P-C4'-P energy: -78.223 tors. eta vs tors. theta energy: -164.980 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1726.366708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.366708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.660823 (E_RNA) where: Base-Base interactions energy: -1233.517 where: short stacking energy: -495.695 Base-Backbone interact. energy: 0.586 local terms energy: -494.729083 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -93.679 flat angles C4'-P-C4' energy: -106.765 flat angles P-C4'-P energy: -61.826 tors. eta vs tors. theta energy: -152.158 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1731.188254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.188254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.219861 (E_RNA) where: Base-Base interactions energy: -1253.700 where: short stacking energy: -492.674 Base-Backbone interact. energy: -1.277 local terms energy: -478.242932 where: bonds (distance) C4'-P energy: -67.393 bonds (distance) P-C4' energy: -93.910 flat angles C4'-P-C4' energy: -90.135 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -154.704 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1672.359135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.359135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.848151 (E_RNA) where: Base-Base interactions energy: -1220.569 where: short stacking energy: -463.256 Base-Backbone interact. energy: 4.748 local terms energy: -458.026613 where: bonds (distance) C4'-P energy: -90.409 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -97.738 flat angles P-C4'-P energy: -61.152 tors. eta vs tors. theta energy: -144.615 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1617.019703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.019703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.070314 (E_RNA) where: Base-Base interactions energy: -1191.192 where: short stacking energy: -474.649 Base-Backbone interact. energy: -0.968 local terms energy: -426.910611 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -93.032 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -148.780 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1957.045435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.045435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.683803 (E_RNA) where: Base-Base interactions energy: -1387.412 where: short stacking energy: -561.295 Base-Backbone interact. energy: -0.547 local terms energy: -569.724809 where: bonds (distance) C4'-P energy: -99.509 bonds (distance) P-C4' energy: -93.259 flat angles C4'-P-C4' energy: -111.242 flat angles P-C4'-P energy: -87.876 tors. eta vs tors. theta energy: -177.839 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1922.600336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.600336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.735314 (E_RNA) where: Base-Base interactions energy: -1362.099 where: short stacking energy: -563.782 Base-Backbone interact. energy: 0.734 local terms energy: -562.370761 where: bonds (distance) C4'-P energy: -81.358 bonds (distance) P-C4' energy: -97.619 flat angles C4'-P-C4' energy: -115.541 flat angles P-C4'-P energy: -89.976 tors. eta vs tors. theta energy: -177.877 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1893.011765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.011765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.214468 (E_RNA) where: Base-Base interactions energy: -1332.302 where: short stacking energy: -543.396 Base-Backbone interact. energy: 0.380 local terms energy: -562.292878 where: bonds (distance) C4'-P energy: -105.537 bonds (distance) P-C4' energy: -88.956 flat angles C4'-P-C4' energy: -114.994 flat angles P-C4'-P energy: -83.635 tors. eta vs tors. theta energy: -169.171 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1879.337242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.337242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.797927 (E_RNA) where: Base-Base interactions energy: -1361.301 where: short stacking energy: -546.794 Base-Backbone interact. energy: -0.982 local terms energy: -517.515076 where: bonds (distance) C4'-P energy: -95.234 bonds (distance) P-C4' energy: -81.384 flat angles C4'-P-C4' energy: -103.569 flat angles P-C4'-P energy: -64.028 tors. eta vs tors. theta energy: -173.299 Dist. restrs. and SS energy: 0.461 (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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1791.984653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.984653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.659440 (E_RNA) where: Base-Base interactions energy: -1310.549 where: short stacking energy: -514.716 Base-Backbone interact. energy: -0.713 local terms energy: -481.397218 where: bonds (distance) C4'-P energy: -73.449 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -102.135 flat angles P-C4'-P energy: -70.443 tors. eta vs tors. theta energy: -160.614 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1777.748085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.748085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.221553 (E_RNA) where: Base-Base interactions energy: -1245.207 where: short stacking energy: -480.691 Base-Backbone interact. energy: -1.137 local terms energy: -532.878042 where: bonds (distance) C4'-P energy: -82.926 bonds (distance) P-C4' energy: -93.987 flat angles C4'-P-C4' energy: -109.414 flat angles P-C4'-P energy: -83.980 tors. eta vs tors. theta energy: -162.570 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1760.633881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.633881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.209696 (E_RNA) where: Base-Base interactions energy: -1275.147 where: short stacking energy: -491.847 Base-Backbone interact. energy: 2.844 local terms energy: -489.905913 where: bonds (distance) C4'-P energy: -72.005 bonds (distance) P-C4' energy: -87.681 flat angles C4'-P-C4' energy: -111.244 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -150.762 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1688.880540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.880540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.276223 (E_RNA) where: Base-Base interactions energy: -1225.138 where: short stacking energy: -474.008 Base-Backbone interact. energy: 1.375 local terms energy: -466.513528 where: bonds (distance) C4'-P energy: -77.997 bonds (distance) P-C4' energy: -69.146 flat angles C4'-P-C4' energy: -108.909 flat angles P-C4'-P energy: -73.936 tors. eta vs tors. theta energy: -136.525 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1660.189394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.189394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.920158 (E_RNA) where: Base-Base interactions energy: -1206.856 where: short stacking energy: -477.133 Base-Backbone interact. energy: -0.525 local terms energy: -457.538945 where: bonds (distance) C4'-P energy: -73.331 bonds (distance) P-C4' energy: -80.173 flat angles C4'-P-C4' energy: -91.642 flat angles P-C4'-P energy: -68.062 tors. eta vs tors. theta energy: -144.331 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1628.020809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.020809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.893984 (E_RNA) where: Base-Base interactions energy: -1172.513 where: short stacking energy: -456.779 Base-Backbone interact. energy: 0.170 local terms energy: -459.550792 where: bonds (distance) C4'-P energy: -81.939 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -93.036 flat angles P-C4'-P energy: -68.958 tors. eta vs tors. theta energy: -139.138 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1957.352155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.352155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.893013 (E_RNA) where: Base-Base interactions energy: -1397.803 where: short stacking energy: -573.993 Base-Backbone interact. energy: 0.193 local terms energy: -560.282992 where: bonds (distance) C4'-P energy: -90.160 bonds (distance) P-C4' energy: -97.949 flat angles C4'-P-C4' energy: -118.647 flat angles P-C4'-P energy: -78.610 tors. eta vs tors. theta energy: -174.917 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1905.956568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.956568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.547409 (E_RNA) where: Base-Base interactions energy: -1348.541 where: short stacking energy: -550.602 Base-Backbone interact. energy: 0.006 local terms energy: -558.012688 where: bonds (distance) C4'-P energy: -99.633 bonds (distance) P-C4' energy: -92.825 flat angles C4'-P-C4' energy: -113.237 flat angles P-C4'-P energy: -78.870 tors. eta vs tors. theta energy: -173.447 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1904.839579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.839579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.870791 (E_RNA) where: Base-Base interactions energy: -1366.487 where: short stacking energy: -553.083 Base-Backbone interact. energy: -1.076 local terms energy: -538.308260 where: bonds (distance) C4'-P energy: -84.986 bonds (distance) P-C4' energy: -98.870 flat angles C4'-P-C4' energy: -109.887 flat angles P-C4'-P energy: -75.207 tors. eta vs tors. theta energy: -169.358 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1844.452617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.621514 (E_RNA) where: Base-Base interactions energy: -1324.941 where: short stacking energy: -538.409 Base-Backbone interact. energy: -0.670 local terms energy: -520.010449 where: bonds (distance) C4'-P energy: -87.102 bonds (distance) P-C4' energy: -88.004 flat angles C4'-P-C4' energy: -111.855 flat angles P-C4'-P energy: -60.535 tors. eta vs tors. theta energy: -172.515 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1826.282009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.282009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.420131 (E_RNA) where: Base-Base interactions energy: -1299.426 where: short stacking energy: -525.553 Base-Backbone interact. energy: -0.739 local terms energy: -527.255070 where: bonds (distance) C4'-P energy: -86.553 bonds (distance) P-C4' energy: -97.605 flat angles C4'-P-C4' energy: -104.637 flat angles P-C4'-P energy: -74.414 tors. eta vs tors. theta energy: -164.046 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1786.358374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.977247 (E_RNA) where: Base-Base interactions energy: -1274.743 where: short stacking energy: -518.528 Base-Backbone interact. energy: -0.906 local terms energy: -512.329179 where: bonds (distance) C4'-P energy: -79.168 bonds (distance) P-C4' energy: -85.984 flat angles C4'-P-C4' energy: -117.112 flat angles P-C4'-P energy: -74.023 tors. eta vs tors. theta energy: -156.042 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1775.273220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.273220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.589436 (E_RNA) where: Base-Base interactions energy: -1284.628 where: short stacking energy: -510.113 Base-Backbone interact. energy: 0.208 local terms energy: -493.169492 where: bonds (distance) C4'-P energy: -76.544 bonds (distance) P-C4' energy: -77.584 flat angles C4'-P-C4' energy: -109.771 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -153.076 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1694.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.188315 (E_RNA) where: Base-Base interactions energy: -1232.271 where: short stacking energy: -477.431 Base-Backbone interact. energy: -1.240 local terms energy: -461.677204 where: bonds (distance) C4'-P energy: -71.083 bonds (distance) P-C4' energy: -82.366 flat angles C4'-P-C4' energy: -98.774 flat angles P-C4'-P energy: -63.246 tors. eta vs tors. theta energy: -146.208 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1639.682244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.682244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.808542 (E_RNA) where: Base-Base interactions energy: -1182.875 where: short stacking energy: -457.683 Base-Backbone interact. energy: -0.575 local terms energy: -458.358320 where: bonds (distance) C4'-P energy: -74.922 bonds (distance) P-C4' energy: -79.341 flat angles C4'-P-C4' energy: -101.483 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -143.349 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1625.767977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.767977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.571502 (E_RNA) where: Base-Base interactions energy: -1162.465 where: short stacking energy: -448.344 Base-Backbone interact. energy: 0.312 local terms energy: -467.418892 where: bonds (distance) C4'-P energy: -73.506 bonds (distance) P-C4' energy: -103.393 flat angles C4'-P-C4' energy: -93.470 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -139.089 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1966.327299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.327299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.181342 (E_RNA) where: Base-Base interactions energy: -1380.571 where: short stacking energy: -568.276 Base-Backbone interact. energy: -0.100 local terms energy: -586.509819 where: bonds (distance) C4'-P energy: -96.585 bonds (distance) P-C4' energy: -99.609 flat angles C4'-P-C4' energy: -121.086 flat angles P-C4'-P energy: -88.860 tors. eta vs tors. theta energy: -180.370 Dist. restrs. and SS energy: 0.854 (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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1932.712060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.712060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.365294 (E_RNA) where: Base-Base interactions energy: -1374.902 where: short stacking energy: -563.007 Base-Backbone interact. energy: -0.018 local terms energy: -559.444714 where: bonds (distance) C4'-P energy: -96.257 bonds (distance) P-C4' energy: -91.372 flat angles C4'-P-C4' energy: -110.216 flat angles P-C4'-P energy: -84.695 tors. eta vs tors. theta energy: -176.904 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1906.989669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.989669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.358941 (E_RNA) where: Base-Base interactions energy: -1365.668 where: short stacking energy: -551.188 Base-Backbone interact. energy: -0.543 local terms energy: -542.148468 where: bonds (distance) C4'-P energy: -94.969 bonds (distance) P-C4' energy: -93.773 flat angles C4'-P-C4' energy: -106.865 flat angles P-C4'-P energy: -73.709 tors. eta vs tors. theta energy: -172.832 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1856.154996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.154996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.470948 (E_RNA) where: Base-Base interactions energy: -1304.372 where: short stacking energy: -539.047 Base-Backbone interact. energy: -0.725 local terms energy: -552.374188 where: bonds (distance) C4'-P energy: -89.966 bonds (distance) P-C4' energy: -100.400 flat angles C4'-P-C4' energy: -112.367 flat angles P-C4'-P energy: -71.757 tors. eta vs tors. theta energy: -177.884 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1836.513801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.513801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.495644 (E_RNA) where: Base-Base interactions energy: -1302.054 where: short stacking energy: -523.084 Base-Backbone interact. energy: -0.322 local terms energy: -535.119677 where: bonds (distance) C4'-P energy: -91.954 bonds (distance) P-C4' energy: -89.965 flat angles C4'-P-C4' energy: -110.626 flat angles P-C4'-P energy: -75.230 tors. eta vs tors. theta energy: -167.345 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1756.842477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.842477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.986248 (E_RNA) where: Base-Base interactions energy: -1248.014 where: short stacking energy: -483.828 Base-Backbone interact. energy: -1.556 local terms energy: -508.417005 where: bonds (distance) C4'-P energy: -85.817 bonds (distance) P-C4' energy: -91.819 flat angles C4'-P-C4' energy: -108.960 flat angles P-C4'-P energy: -69.063 tors. eta vs tors. theta energy: -152.757 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1748.231490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.231490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.559856 (E_RNA) where: Base-Base interactions energy: -1254.808 where: short stacking energy: -472.038 Base-Backbone interact. energy: -1.433 local terms energy: -493.319318 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -81.794 flat angles C4'-P-C4' energy: -101.189 flat angles P-C4'-P energy: -73.644 tors. eta vs tors. theta energy: -152.790 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1691.754046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.754046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.534949 (E_RNA) where: Base-Base interactions energy: -1205.493 where: short stacking energy: -477.314 Base-Backbone interact. energy: -0.497 local terms energy: -487.544310 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -87.783 flat angles C4'-P-C4' energy: -101.490 flat angles P-C4'-P energy: -74.300 tors. eta vs tors. theta energy: -151.402 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1659.282281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.282281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.502620 (E_RNA) where: Base-Base interactions energy: -1202.691 where: short stacking energy: -475.840 Base-Backbone interact. energy: 2.157 local terms energy: -459.968653 where: bonds (distance) C4'-P energy: -76.837 bonds (distance) P-C4' energy: -80.249 flat angles C4'-P-C4' energy: -89.656 flat angles P-C4'-P energy: -58.489 tors. eta vs tors. theta energy: -154.738 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1625.685924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.685924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.238582 (E_RNA) where: Base-Base interactions energy: -1181.784 where: short stacking energy: -470.858 Base-Backbone interact. energy: -1.083 local terms energy: -445.370853 where: bonds (distance) C4'-P energy: -65.399 bonds (distance) P-C4' energy: -76.688 flat angles C4'-P-C4' energy: -95.818 flat angles P-C4'-P energy: -64.215 tors. eta vs tors. theta energy: -143.251 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1981.861993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.861993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.699822 (E_RNA) where: Base-Base interactions energy: -1394.362 where: short stacking energy: -570.360 Base-Backbone interact. energy: 0.848 local terms energy: -589.185053 where: bonds (distance) C4'-P energy: -98.133 bonds (distance) P-C4' energy: -105.177 flat angles C4'-P-C4' energy: -117.907 flat angles P-C4'-P energy: -89.821 tors. eta vs tors. theta energy: -178.147 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1912.116505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.116505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.937104 (E_RNA) where: Base-Base interactions energy: -1368.074 where: short stacking energy: -540.970 Base-Backbone interact. energy: -0.726 local terms energy: -544.137166 where: bonds (distance) C4'-P energy: -77.791 bonds (distance) P-C4' energy: -86.784 flat angles C4'-P-C4' energy: -114.942 flat angles P-C4'-P energy: -91.136 tors. eta vs tors. theta energy: -173.485 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1913.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.224852 (E_RNA) where: Base-Base interactions energy: -1355.281 where: short stacking energy: -558.977 Base-Backbone interact. energy: -0.425 local terms energy: -559.518936 where: bonds (distance) C4'-P energy: -87.039 bonds (distance) P-C4' energy: -96.947 flat angles C4'-P-C4' energy: -117.010 flat angles P-C4'-P energy: -87.269 tors. eta vs tors. theta energy: -171.254 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1846.650746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.650746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.701867 (E_RNA) where: Base-Base interactions energy: -1311.274 where: short stacking energy: -527.852 Base-Backbone interact. energy: -1.599 local terms energy: -534.828597 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -91.449 flat angles C4'-P-C4' energy: -117.537 flat angles P-C4'-P energy: -79.264 tors. eta vs tors. theta energy: -167.740 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1843.852431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.852431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.814277 (E_RNA) where: Base-Base interactions energy: -1317.719 where: short stacking energy: -533.103 Base-Backbone interact. energy: -0.269 local terms energy: -526.826037 where: bonds (distance) C4'-P energy: -96.579 bonds (distance) P-C4' energy: -81.938 flat angles C4'-P-C4' energy: -110.803 flat angles P-C4'-P energy: -72.387 tors. eta vs tors. theta energy: -165.119 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1788.943274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.943274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.096270 (E_RNA) where: Base-Base interactions energy: -1286.538 where: short stacking energy: -532.488 Base-Backbone interact. energy: -0.142 local terms energy: -504.416705 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -92.268 flat angles C4'-P-C4' energy: -100.610 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -162.783 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: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1735.467840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.467840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.430338 (E_RNA) where: Base-Base interactions energy: -1248.947 where: short stacking energy: -483.486 Base-Backbone interact. energy: -1.187 local terms energy: -486.296460 where: bonds (distance) C4'-P energy: -85.372 bonds (distance) P-C4' energy: -80.615 flat angles C4'-P-C4' energy: -104.218 flat angles P-C4'-P energy: -61.885 tors. eta vs tors. theta energy: -154.207 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1681.279615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.279615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.754602 (E_RNA) where: Base-Base interactions energy: -1225.072 where: short stacking energy: -487.684 Base-Backbone interact. energy: -0.658 local terms energy: -458.024812 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -88.171 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -145.007 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1689.617194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.617194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.030855 (E_RNA) where: Base-Base interactions energy: -1226.553 where: short stacking energy: -471.860 Base-Backbone interact. energy: -1.749 local terms energy: -462.728843 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -101.663 flat angles P-C4'-P energy: -72.891 tors. eta vs tors. theta energy: -149.444 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1642.864726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.864726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.128251 (E_RNA) where: Base-Base interactions energy: -1194.547 where: short stacking energy: -473.574 Base-Backbone interact. energy: -0.410 local terms energy: -450.171035 where: bonds (distance) C4'-P energy: -73.313 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -101.711 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -144.434 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1980.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.750268 (E_RNA) where: Base-Base interactions energy: -1416.752 where: short stacking energy: -580.475 Base-Backbone interact. energy: -0.610 local terms energy: -563.387800 where: bonds (distance) C4'-P energy: -96.231 bonds (distance) P-C4' energy: -101.310 flat angles C4'-P-C4' energy: -103.655 flat angles P-C4'-P energy: -85.511 tors. eta vs tors. theta energy: -176.681 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1945.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.792162 (E_RNA) where: Base-Base interactions energy: -1384.426 where: short stacking energy: -558.967 Base-Backbone interact. energy: -0.697 local terms energy: -561.669055 where: bonds (distance) C4'-P energy: -92.653 bonds (distance) P-C4' energy: -94.490 flat angles C4'-P-C4' energy: -113.916 flat angles P-C4'-P energy: -81.303 tors. eta vs tors. theta energy: -179.307 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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1904.065323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.065323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.108670 (E_RNA) where: Base-Base interactions energy: -1365.701 where: short stacking energy: -556.116 Base-Backbone interact. energy: -0.938 local terms energy: -538.469466 where: bonds (distance) C4'-P energy: -86.029 bonds (distance) P-C4' energy: -84.971 flat angles C4'-P-C4' energy: -114.959 flat angles P-C4'-P energy: -77.251 tors. eta vs tors. theta energy: -175.259 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1839.857164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.857164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.209023 (E_RNA) where: Base-Base interactions energy: -1311.549 where: short stacking energy: -532.507 Base-Backbone interact. energy: -1.264 local terms energy: -528.396102 where: bonds (distance) C4'-P energy: -89.002 bonds (distance) P-C4' energy: -85.079 flat angles C4'-P-C4' energy: -108.424 flat angles P-C4'-P energy: -79.218 tors. eta vs tors. theta energy: -166.672 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1818.426855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.426855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.552590 (E_RNA) where: Base-Base interactions energy: -1272.962 where: short stacking energy: -521.943 Base-Backbone interact. energy: -0.317 local terms energy: -547.273877 where: bonds (distance) C4'-P energy: -85.380 bonds (distance) P-C4' energy: -98.083 flat angles C4'-P-C4' energy: -111.520 flat angles P-C4'-P energy: -85.678 tors. eta vs tors. theta energy: -166.613 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1765.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.722655 (E_RNA) where: Base-Base interactions energy: -1286.401 where: short stacking energy: -519.089 Base-Backbone interact. energy: 1.636 local terms energy: -481.957865 where: bonds (distance) C4'-P energy: -65.568 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -107.798 flat angles P-C4'-P energy: -72.151 tors. eta vs tors. theta energy: -157.311 Dist. restrs. and SS energy: 1.232 (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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1719.792746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.792746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.706728 (E_RNA) where: Base-Base interactions energy: -1235.393 where: short stacking energy: -489.756 Base-Backbone interact. energy: 7.814 local terms energy: -494.128095 where: bonds (distance) C4'-P energy: -88.054 bonds (distance) P-C4' energy: -80.154 flat angles C4'-P-C4' energy: -102.407 flat angles P-C4'-P energy: -76.303 tors. eta vs tors. theta energy: -147.211 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1685.253349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.253349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.958071 (E_RNA) where: Base-Base interactions energy: -1219.715 where: short stacking energy: -479.977 Base-Backbone interact. energy: -0.335 local terms energy: -466.907793 where: bonds (distance) C4'-P energy: -84.148 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -91.927 flat angles P-C4'-P energy: -67.450 tors. eta vs tors. theta energy: -151.191 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1669.352449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.352449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.351395 (E_RNA) where: Base-Base interactions energy: -1209.222 where: short stacking energy: -463.614 Base-Backbone interact. energy: 3.364 local terms energy: -464.493780 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -89.476 flat angles C4'-P-C4' energy: -100.454 flat angles P-C4'-P energy: -55.578 tors. eta vs tors. theta energy: -144.131 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1630.197480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.197480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.084212 (E_RNA) where: Base-Base interactions energy: -1198.319 where: short stacking energy: -481.657 Base-Backbone interact. energy: 0.547 local terms energy: -434.312237 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -111.380 flat angles P-C4'-P energy: -59.004 tors. eta vs tors. theta energy: -145.944 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1957.734691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.734691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.320451 (E_RNA) where: Base-Base interactions energy: -1394.731 where: short stacking energy: -563.594 Base-Backbone interact. energy: -0.697 local terms energy: -562.892849 where: bonds (distance) C4'-P energy: -91.392 bonds (distance) P-C4' energy: -101.069 flat angles C4'-P-C4' energy: -113.343 flat angles P-C4'-P energy: -82.947 tors. eta vs tors. theta energy: -174.142 Dist. restrs. and SS energy: 0.586 (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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1924.498973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.498973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.675150 (E_RNA) where: Base-Base interactions energy: -1360.031 where: short stacking energy: -556.410 Base-Backbone interact. energy: -1.207 local terms energy: -564.436906 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -97.202 flat angles C4'-P-C4' energy: -112.026 flat angles P-C4'-P energy: -85.870 tors. eta vs tors. theta energy: -179.721 Dist. restrs. and SS energy: 1.176 (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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1905.673851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.673851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.726612 (E_RNA) where: Base-Base interactions energy: -1360.797 where: short stacking energy: -552.162 Base-Backbone interact. energy: 1.361 local terms energy: -547.290518 where: bonds (distance) C4'-P energy: -99.280 bonds (distance) P-C4' energy: -90.963 flat angles C4'-P-C4' energy: -110.591 flat angles P-C4'-P energy: -76.771 tors. eta vs tors. theta energy: -169.686 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1853.210481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.210481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.504072 (E_RNA) where: Base-Base interactions energy: -1323.885 where: short stacking energy: -523.038 Base-Backbone interact. energy: 0.461 local terms energy: -531.079586 where: bonds (distance) C4'-P energy: -92.154 bonds (distance) P-C4' energy: -93.439 flat angles C4'-P-C4' energy: -106.821 flat angles P-C4'-P energy: -70.967 tors. eta vs tors. theta energy: -167.699 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1820.271864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.271864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.148211 (E_RNA) where: Base-Base interactions energy: -1291.364 where: short stacking energy: -517.255 Base-Backbone interact. energy: 1.722 local terms energy: -531.506237 where: bonds (distance) C4'-P energy: -83.571 bonds (distance) P-C4' energy: -95.897 flat angles C4'-P-C4' energy: -109.053 flat angles P-C4'-P energy: -80.474 tors. eta vs tors. theta energy: -162.511 Dist. restrs. and SS energy: 0.876 (S_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: 209 Temperature: 1.150000 Total energy: -1758.959593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.959593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.309400 (E_RNA) where: Base-Base interactions energy: -1277.106 where: short stacking energy: -502.576 Base-Backbone interact. energy: -0.931 local terms energy: -482.272043 where: bonds (distance) C4'-P energy: -77.536 bonds (distance) P-C4' energy: -79.741 flat angles C4'-P-C4' energy: -96.584 flat angles P-C4'-P energy: -69.889 tors. eta vs tors. theta energy: -158.523 Dist. restrs. and SS energy: 1.350 (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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1739.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.866008 (E_RNA) where: Base-Base interactions energy: -1263.450 where: short stacking energy: -501.383 Base-Backbone interact. energy: 1.054 local terms energy: -478.469509 where: bonds (distance) C4'-P energy: -79.528 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -107.576 flat angles P-C4'-P energy: -74.897 tors. eta vs tors. theta energy: -154.575 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1716.193160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.193160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.056511 (E_RNA) where: Base-Base interactions energy: -1253.010 where: short stacking energy: -499.785 Base-Backbone interact. energy: 0.562 local terms energy: -465.608956 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -92.815 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -154.815 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1668.457998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.457998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.992368 (E_RNA) where: Base-Base interactions energy: -1200.388 where: short stacking energy: -456.901 Base-Backbone interact. energy: -1.039 local terms energy: -468.565530 where: bonds (distance) C4'-P energy: -85.271 bonds (distance) P-C4' energy: -80.307 flat angles C4'-P-C4' energy: -97.809 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -147.081 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1625.172275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.172275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.449978 (E_RNA) where: Base-Base interactions energy: -1171.626 where: short stacking energy: -460.519 Base-Backbone interact. energy: 3.253 local terms energy: -459.076713 where: bonds (distance) C4'-P energy: -69.982 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -97.662 flat angles P-C4'-P energy: -57.939 tors. eta vs tors. theta energy: -155.010 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1949.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.920775 (E_RNA) where: Base-Base interactions energy: -1382.199 where: short stacking energy: -553.505 Base-Backbone interact. energy: -0.528 local terms energy: -568.193929 where: bonds (distance) C4'-P energy: -97.809 bonds (distance) P-C4' energy: -102.299 flat angles C4'-P-C4' energy: -114.803 flat angles P-C4'-P energy: -77.861 tors. eta vs tors. theta energy: -175.422 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1926.158818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.158818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.058253 (E_RNA) where: Base-Base interactions energy: -1362.411 where: short stacking energy: -567.310 Base-Backbone interact. energy: 1.058 local terms energy: -566.704677 where: bonds (distance) C4'-P energy: -88.286 bonds (distance) P-C4' energy: -104.278 flat angles C4'-P-C4' energy: -119.959 flat angles P-C4'-P energy: -78.437 tors. eta vs tors. theta energy: -175.744 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1896.073931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.073931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.845130 (E_RNA) where: Base-Base interactions energy: -1348.068 where: short stacking energy: -547.947 Base-Backbone interact. energy: 0.314 local terms energy: -550.090596 where: bonds (distance) C4'-P energy: -93.802 bonds (distance) P-C4' energy: -91.566 flat angles C4'-P-C4' energy: -114.304 flat angles P-C4'-P energy: -74.969 tors. eta vs tors. theta energy: -175.450 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1853.429242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.429242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.557832 (E_RNA) where: Base-Base interactions energy: -1326.945 where: short stacking energy: -522.089 Base-Backbone interact. energy: -0.425 local terms energy: -527.188635 where: bonds (distance) C4'-P energy: -81.919 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -120.353 flat angles P-C4'-P energy: -76.736 tors. eta vs tors. theta energy: -159.886 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1802.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.136140 (E_RNA) where: Base-Base interactions energy: -1303.645 where: short stacking energy: -512.280 Base-Backbone interact. energy: -0.572 local terms energy: -498.918623 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -83.734 flat angles C4'-P-C4' energy: -107.583 flat angles P-C4'-P energy: -75.191 tors. eta vs tors. theta energy: -154.731 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1783.442037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.442037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.278311 (E_RNA) where: Base-Base interactions energy: -1273.970 where: short stacking energy: -514.656 Base-Backbone interact. energy: -1.195 local terms energy: -509.113508 where: bonds (distance) C4'-P energy: -86.102 bonds (distance) P-C4' energy: -93.800 flat angles C4'-P-C4' energy: -102.243 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: -160.191 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1717.240982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.454020 (E_RNA) where: Base-Base interactions energy: -1243.481 where: short stacking energy: -492.504 Base-Backbone interact. energy: 0.179 local terms energy: -475.152033 where: bonds (distance) C4'-P energy: -72.415 bonds (distance) P-C4' energy: -80.006 flat angles C4'-P-C4' energy: -100.729 flat angles P-C4'-P energy: -74.063 tors. eta vs tors. theta energy: -147.939 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1703.356841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.356841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.084552 (E_RNA) where: Base-Base interactions energy: -1228.728 where: short stacking energy: -475.103 Base-Backbone interact. energy: -1.790 local terms energy: -474.566118 where: bonds (distance) C4'-P energy: -72.475 bonds (distance) P-C4' energy: -89.737 flat angles C4'-P-C4' energy: -101.503 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -149.519 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1668.527131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.527131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.372821 (E_RNA) where: Base-Base interactions energy: -1210.478 where: short stacking energy: -457.331 Base-Backbone interact. energy: -0.586 local terms energy: -459.308633 where: bonds (distance) C4'-P energy: -80.171 bonds (distance) P-C4' energy: -88.403 flat angles C4'-P-C4' energy: -86.929 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -150.245 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1624.345082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.345082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.475949 (E_RNA) where: Base-Base interactions energy: -1176.836 where: short stacking energy: -449.462 Base-Backbone interact. energy: -0.540 local terms energy: -449.100026 where: bonds (distance) C4'-P energy: -74.653 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -92.612 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -133.288 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1960.576049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.576049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.414349 (E_RNA) where: Base-Base interactions energy: -1379.767 where: short stacking energy: -571.156 Base-Backbone interact. energy: -0.303 local terms energy: -582.344248 where: bonds (distance) C4'-P energy: -110.290 bonds (distance) P-C4' energy: -92.564 flat angles C4'-P-C4' energy: -119.938 flat angles P-C4'-P energy: -81.955 tors. eta vs tors. theta energy: -177.597 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1927.467619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.467619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.648033 (E_RNA) where: Base-Base interactions energy: -1369.020 where: short stacking energy: -563.802 Base-Backbone interact. energy: -1.072 local terms energy: -558.556390 where: bonds (distance) C4'-P energy: -90.339 bonds (distance) P-C4' energy: -87.475 flat angles C4'-P-C4' energy: -116.898 flat angles P-C4'-P energy: -85.985 tors. eta vs tors. theta energy: -177.859 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1898.126602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.126602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.762717 (E_RNA) where: Base-Base interactions energy: -1338.107 where: short stacking energy: -557.161 Base-Backbone interact. energy: -0.609 local terms energy: -561.046740 where: bonds (distance) C4'-P energy: -93.846 bonds (distance) P-C4' energy: -92.939 flat angles C4'-P-C4' energy: -119.571 flat angles P-C4'-P energy: -83.752 tors. eta vs tors. theta energy: -170.938 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1877.632338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.632338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.780484 (E_RNA) where: Base-Base interactions energy: -1335.429 where: short stacking energy: -540.377 Base-Backbone interact. energy: -0.076 local terms energy: -543.275833 where: bonds (distance) C4'-P energy: -88.785 bonds (distance) P-C4' energy: -93.621 flat angles C4'-P-C4' energy: -110.960 flat angles P-C4'-P energy: -80.305 tors. eta vs tors. theta energy: -169.605 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1849.783510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.783510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.745267 (E_RNA) where: Base-Base interactions energy: -1333.331 where: short stacking energy: -537.613 Base-Backbone interact. energy: 0.659 local terms energy: -518.072654 where: bonds (distance) C4'-P energy: -75.751 bonds (distance) P-C4' energy: -89.229 flat angles C4'-P-C4' energy: -102.708 flat angles P-C4'-P energy: -84.121 tors. eta vs tors. theta energy: -166.264 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1730.993938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.993938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.923332 (E_RNA) where: Base-Base interactions energy: -1258.794 where: short stacking energy: -506.914 Base-Backbone interact. energy: 0.838 local terms energy: -474.966988 where: bonds (distance) C4'-P energy: -66.902 bonds (distance) P-C4' energy: -91.770 flat angles C4'-P-C4' energy: -105.426 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -150.016 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1747.043319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.043319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.058426 (E_RNA) where: Base-Base interactions energy: -1259.326 where: short stacking energy: -502.300 Base-Backbone interact. energy: -0.602 local terms energy: -488.130828 where: bonds (distance) C4'-P energy: -91.784 bonds (distance) P-C4' energy: -70.870 flat angles C4'-P-C4' energy: -103.160 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -153.937 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1710.311005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.311005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.919207 (E_RNA) where: Base-Base interactions energy: -1249.382 where: short stacking energy: -496.110 Base-Backbone interact. energy: -0.203 local terms energy: -462.333944 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -75.942 flat angles C4'-P-C4' energy: -92.236 flat angles P-C4'-P energy: -62.366 tors. eta vs tors. theta energy: -158.017 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1662.030853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.030853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.071241 (E_RNA) where: Base-Base interactions energy: -1207.442 where: short stacking energy: -472.762 Base-Backbone interact. energy: 1.198 local terms energy: -457.827120 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -81.625 flat angles C4'-P-C4' energy: -97.306 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -154.053 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1622.599216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.599216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.714821 (E_RNA) where: Base-Base interactions energy: -1174.215 where: short stacking energy: -457.871 Base-Backbone interact. energy: 0.153 local terms energy: -451.652492 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -85.085 flat angles C4'-P-C4' energy: -97.765 flat angles P-C4'-P energy: -63.540 tors. eta vs tors. theta energy: -145.787 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1934.768919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.768919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.437277 (E_RNA) where: Base-Base interactions energy: -1382.657 where: short stacking energy: -574.716 Base-Backbone interact. energy: -0.195 local terms energy: -552.585565 where: bonds (distance) C4'-P energy: -92.891 bonds (distance) P-C4' energy: -86.079 flat angles C4'-P-C4' energy: -113.344 flat angles P-C4'-P energy: -86.966 tors. eta vs tors. theta energy: -173.306 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1935.557922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.557922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.209730 (E_RNA) where: Base-Base interactions energy: -1354.832 where: short stacking energy: -559.356 Base-Backbone interact. energy: 0.629 local terms energy: -583.006769 where: bonds (distance) C4'-P energy: -103.459 bonds (distance) P-C4' energy: -99.294 flat angles C4'-P-C4' energy: -117.371 flat angles P-C4'-P energy: -87.060 tors. eta vs tors. theta energy: -175.822 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1884.396917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.396917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.415550 (E_RNA) where: Base-Base interactions energy: -1343.789 where: short stacking energy: -547.153 Base-Backbone interact. energy: -0.890 local terms energy: -540.736077 where: bonds (distance) C4'-P energy: -91.506 bonds (distance) P-C4' energy: -90.491 flat angles C4'-P-C4' energy: -108.294 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -167.992 Dist. restrs. and SS energy: 1.019 (S_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: 212 Temperature: 1.050000 Total energy: -1842.033427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.033427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.798727 (E_RNA) where: Base-Base interactions energy: -1307.480 where: short stacking energy: -515.597 Base-Backbone interact. energy: 0.015 local terms energy: -535.334071 where: bonds (distance) C4'-P energy: -102.283 bonds (distance) P-C4' energy: -79.555 flat angles C4'-P-C4' energy: -111.826 flat angles P-C4'-P energy: -74.743 tors. eta vs tors. theta energy: -166.927 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1839.676664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.676664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.497747 (E_RNA) where: Base-Base interactions energy: -1303.485 where: short stacking energy: -535.635 Base-Backbone interact. energy: 0.064 local terms energy: -538.075985 where: bonds (distance) C4'-P energy: -83.446 bonds (distance) P-C4' energy: -90.267 flat angles C4'-P-C4' energy: -115.014 flat angles P-C4'-P energy: -78.305 tors. eta vs tors. theta energy: -171.044 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1716.993735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.993735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.303432 (E_RNA) where: Base-Base interactions energy: -1245.823 where: short stacking energy: -485.579 Base-Backbone interact. energy: -0.715 local terms energy: -471.765882 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -92.612 flat angles P-C4'-P energy: -68.078 tors. eta vs tors. theta energy: -157.581 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1771.696337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.696337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.209284 (E_RNA) where: Base-Base interactions energy: -1304.505 where: short stacking energy: -528.113 Base-Backbone interact. energy: 2.899 local terms energy: -471.603246 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -97.800 flat angles P-C4'-P energy: -74.603 tors. eta vs tors. theta energy: -160.188 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1717.856587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.856587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.224521 (E_RNA) where: Base-Base interactions energy: -1254.011 where: short stacking energy: -492.841 Base-Backbone interact. energy: -0.949 local terms energy: -464.265264 where: bonds (distance) C4'-P energy: -80.245 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -102.395 flat angles P-C4'-P energy: -65.785 tors. eta vs tors. theta energy: -154.050 Dist. restrs. and SS energy: 1.368 (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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1650.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.463084 (E_RNA) where: Base-Base interactions energy: -1212.004 where: short stacking energy: -475.799 Base-Backbone interact. energy: 1.873 local terms energy: -442.331655 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -95.247 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -152.277 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1625.368178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.368178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.520493 (E_RNA) where: Base-Base interactions energy: -1175.024 where: short stacking energy: -454.834 Base-Backbone interact. energy: 2.383 local terms energy: -454.880074 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -96.799 flat angles C4'-P-C4' energy: -110.159 flat angles P-C4'-P energy: -56.882 tors. eta vs tors. theta energy: -139.410 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1941.970000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.970000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.853554 (E_RNA) where: Base-Base interactions energy: -1395.152 where: short stacking energy: -566.840 Base-Backbone interact. energy: -0.169 local terms energy: -547.533091 where: bonds (distance) C4'-P energy: -85.477 bonds (distance) P-C4' energy: -92.493 flat angles C4'-P-C4' energy: -117.044 flat angles P-C4'-P energy: -85.531 tors. eta vs tors. theta energy: -166.988 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1931.781985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.781985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.605623 (E_RNA) where: Base-Base interactions energy: -1379.699 where: short stacking energy: -570.101 Base-Backbone interact. energy: -0.333 local terms energy: -552.573818 where: bonds (distance) C4'-P energy: -85.638 bonds (distance) P-C4' energy: -98.635 flat angles C4'-P-C4' energy: -115.761 flat angles P-C4'-P energy: -73.335 tors. eta vs tors. theta energy: -179.204 Dist. restrs. and SS energy: 0.824 (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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1865.331549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.331549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.195614 (E_RNA) where: Base-Base interactions energy: -1326.140 where: short stacking energy: -528.884 Base-Backbone interact. energy: -0.472 local terms energy: -540.584032 where: bonds (distance) C4'-P energy: -92.430 bonds (distance) P-C4' energy: -90.062 flat angles C4'-P-C4' energy: -109.111 flat angles P-C4'-P energy: -78.317 tors. eta vs tors. theta energy: -170.664 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1863.635380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.467220 (E_RNA) where: Base-Base interactions energy: -1313.258 where: short stacking energy: -534.142 Base-Backbone interact. energy: -0.436 local terms energy: -550.772700 where: bonds (distance) C4'-P energy: -95.590 bonds (distance) P-C4' energy: -91.338 flat angles C4'-P-C4' energy: -113.805 flat angles P-C4'-P energy: -80.132 tors. eta vs tors. theta energy: -169.908 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1819.712698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.712698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.059850 (E_RNA) where: Base-Base interactions energy: -1323.084 where: short stacking energy: -534.488 Base-Backbone interact. energy: 1.796 local terms energy: -499.772238 where: bonds (distance) C4'-P energy: -88.085 bonds (distance) P-C4' energy: -73.228 flat angles C4'-P-C4' energy: -101.156 flat angles P-C4'-P energy: -73.197 tors. eta vs tors. theta energy: -164.107 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1801.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.963874 (E_RNA) where: Base-Base interactions energy: -1287.631 where: short stacking energy: -524.009 Base-Backbone interact. energy: -1.093 local terms energy: -515.239784 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -89.792 flat angles C4'-P-C4' energy: -105.041 flat angles P-C4'-P energy: -80.228 tors. eta vs tors. theta energy: -167.126 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1695.670543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.670543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.033012 (E_RNA) where: Base-Base interactions energy: -1216.083 where: short stacking energy: -478.264 Base-Backbone interact. energy: -1.837 local terms energy: -479.113283 where: bonds (distance) C4'-P energy: -74.716 bonds (distance) P-C4' energy: -91.898 flat angles C4'-P-C4' energy: -95.939 flat angles P-C4'-P energy: -73.817 tors. eta vs tors. theta energy: -142.742 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1715.667608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.667608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.822270 (E_RNA) where: Base-Base interactions energy: -1255.752 where: short stacking energy: -504.012 Base-Backbone interact. energy: -2.197 local terms energy: -459.873433 where: bonds (distance) C4'-P energy: -76.846 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -102.193 flat angles P-C4'-P energy: -68.359 tors. eta vs tors. theta energy: -150.277 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1653.546161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.546161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.596992 (E_RNA) where: Base-Base interactions energy: -1195.786 where: short stacking energy: -475.722 Base-Backbone interact. energy: 5.231 local terms energy: -465.042233 where: bonds (distance) C4'-P energy: -75.330 bonds (distance) P-C4' energy: -85.545 flat angles C4'-P-C4' energy: -102.114 flat angles P-C4'-P energy: -56.456 tors. eta vs tors. theta energy: -145.598 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1629.229126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.229126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.348685 (E_RNA) where: Base-Base interactions energy: -1195.911 where: short stacking energy: -478.523 Base-Backbone interact. energy: 2.364 local terms energy: -437.801928 where: bonds (distance) C4'-P energy: -74.761 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -88.324 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -154.036 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1957.924359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.924359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.903476 (E_RNA) where: Base-Base interactions energy: -1378.350 where: short stacking energy: -572.934 Base-Backbone interact. energy: 0.903 local terms energy: -581.455658 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -106.016 flat angles C4'-P-C4' energy: -115.860 flat angles P-C4'-P energy: -85.020 tors. eta vs tors. theta energy: -179.012 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1901.985314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.985314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.814267 (E_RNA) where: Base-Base interactions energy: -1350.525 where: short stacking energy: -555.511 Base-Backbone interact. energy: -0.099 local terms energy: -552.190002 where: bonds (distance) C4'-P energy: -88.604 bonds (distance) P-C4' energy: -103.091 flat angles C4'-P-C4' energy: -114.640 flat angles P-C4'-P energy: -79.102 tors. eta vs tors. theta energy: -166.753 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1893.181083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.181083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.334198 (E_RNA) where: Base-Base interactions energy: -1344.985 where: short stacking energy: -557.220 Base-Backbone interact. energy: -0.714 local terms energy: -548.635278 where: bonds (distance) C4'-P energy: -93.424 bonds (distance) P-C4' energy: -95.428 flat angles C4'-P-C4' energy: -106.804 flat angles P-C4'-P energy: -85.078 tors. eta vs tors. theta energy: -167.901 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1850.372066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.372066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.397705 (E_RNA) where: Base-Base interactions energy: -1310.467 where: short stacking energy: -534.785 Base-Backbone interact. energy: -0.403 local terms energy: -540.527660 where: bonds (distance) C4'-P energy: -99.248 bonds (distance) P-C4' energy: -79.103 flat angles C4'-P-C4' energy: -107.209 flat angles P-C4'-P energy: -82.027 tors. eta vs tors. theta energy: -172.941 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1816.994517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.994517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.597722 (E_RNA) where: Base-Base interactions energy: -1305.074 where: short stacking energy: -515.192 Base-Backbone interact. energy: -1.038 local terms energy: -512.485608 where: bonds (distance) C4'-P energy: -92.112 bonds (distance) P-C4' energy: -92.061 flat angles C4'-P-C4' energy: -104.172 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -162.130 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1763.016406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.016406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.405372 (E_RNA) where: Base-Base interactions energy: -1264.222 where: short stacking energy: -488.272 Base-Backbone interact. energy: 2.645 local terms energy: -503.828784 where: bonds (distance) C4'-P energy: -80.710 bonds (distance) P-C4' energy: -91.943 flat angles C4'-P-C4' energy: -105.750 flat angles P-C4'-P energy: -69.745 tors. eta vs tors. theta energy: -155.681 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1746.789046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.789046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.333848 (E_RNA) where: Base-Base interactions energy: -1278.119 where: short stacking energy: -509.509 Base-Backbone interact. energy: -0.053 local terms energy: -470.161957 where: bonds (distance) C4'-P energy: -84.973 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -103.158 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -156.662 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: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1692.025725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.025725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.184106 (E_RNA) where: Base-Base interactions energy: -1228.348 where: short stacking energy: -489.244 Base-Backbone interact. energy: -0.562 local terms energy: -464.274178 where: bonds (distance) C4'-P energy: -78.636 bonds (distance) P-C4' energy: -80.034 flat angles C4'-P-C4' energy: -91.896 flat angles P-C4'-P energy: -58.489 tors. eta vs tors. theta energy: -155.220 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1673.045168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.045168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.072908 (E_RNA) where: Base-Base interactions energy: -1194.488 where: short stacking energy: -466.544 Base-Backbone interact. energy: -1.549 local terms energy: -478.035989 where: bonds (distance) C4'-P energy: -87.466 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -111.460 flat angles P-C4'-P energy: -60.749 tors. eta vs tors. theta energy: -146.168 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1652.536813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.536813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.562129 (E_RNA) where: Base-Base interactions energy: -1195.899 where: short stacking energy: -462.855 Base-Backbone interact. energy: -1.206 local terms energy: -457.456931 where: bonds (distance) C4'-P energy: -78.529 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -94.118 flat angles P-C4'-P energy: -62.411 tors. eta vs tors. theta energy: -145.007 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1964.376085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.376085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.435542 (E_RNA) where: Base-Base interactions energy: -1380.137 where: short stacking energy: -566.657 Base-Backbone interact. energy: -2.562 local terms energy: -582.736258 where: bonds (distance) C4'-P energy: -93.079 bonds (distance) P-C4' energy: -111.722 flat angles C4'-P-C4' energy: -121.345 flat angles P-C4'-P energy: -79.490 tors. eta vs tors. theta energy: -177.100 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1918.946691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.946691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.502105 (E_RNA) where: Base-Base interactions energy: -1351.759 where: short stacking energy: -555.108 Base-Backbone interact. energy: -0.398 local terms energy: -568.345565 where: bonds (distance) C4'-P energy: -92.853 bonds (distance) P-C4' energy: -98.707 flat angles C4'-P-C4' energy: -113.005 flat angles P-C4'-P energy: -86.045 tors. eta vs tors. theta energy: -177.735 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1894.912936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.285701 (E_RNA) where: Base-Base interactions energy: -1348.536 where: short stacking energy: -541.212 Base-Backbone interact. energy: -0.441 local terms energy: -547.308848 where: bonds (distance) C4'-P energy: -76.565 bonds (distance) P-C4' energy: -108.125 flat angles C4'-P-C4' energy: -109.373 flat angles P-C4'-P energy: -80.529 tors. eta vs tors. theta energy: -172.718 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1851.930626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.930626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.949837 (E_RNA) where: Base-Base interactions energy: -1322.186 where: short stacking energy: -537.999 Base-Backbone interact. energy: 0.987 local terms energy: -532.750422 where: bonds (distance) C4'-P energy: -92.795 bonds (distance) P-C4' energy: -83.399 flat angles C4'-P-C4' energy: -114.145 flat angles P-C4'-P energy: -82.685 tors. eta vs tors. theta energy: -159.726 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1818.335915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.335915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.677492 (E_RNA) where: Base-Base interactions energy: -1287.504 where: short stacking energy: -507.719 Base-Backbone interact. energy: -1.295 local terms energy: -530.878811 where: bonds (distance) C4'-P energy: -84.735 bonds (distance) P-C4' energy: -86.691 flat angles C4'-P-C4' energy: -116.248 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -165.445 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1789.232444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.232444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.592768 (E_RNA) where: Base-Base interactions energy: -1278.157 where: short stacking energy: -507.932 Base-Backbone interact. energy: 2.605 local terms energy: -515.040546 where: bonds (distance) C4'-P energy: -85.279 bonds (distance) P-C4' energy: -80.813 flat angles C4'-P-C4' energy: -111.713 flat angles P-C4'-P energy: -74.795 tors. eta vs tors. theta energy: -162.440 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1751.981614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.981614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.846672 (E_RNA) where: Base-Base interactions energy: -1265.008 where: short stacking energy: -494.919 Base-Backbone interact. energy: -0.594 local terms energy: -487.244610 where: bonds (distance) C4'-P energy: -81.190 bonds (distance) P-C4' energy: -88.803 flat angles C4'-P-C4' energy: -105.882 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -150.547 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1680.098675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.098675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.507350 (E_RNA) where: Base-Base interactions energy: -1218.207 where: short stacking energy: -469.057 Base-Backbone interact. energy: -1.154 local terms energy: -462.146785 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -76.986 flat angles C4'-P-C4' energy: -94.963 flat angles P-C4'-P energy: -72.691 tors. eta vs tors. theta energy: -147.309 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1628.285421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.285421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.343701 (E_RNA) where: Base-Base interactions energy: -1176.448 where: short stacking energy: -463.390 Base-Backbone interact. energy: -1.576 local terms energy: -453.320287 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -76.658 flat angles C4'-P-C4' energy: -100.659 flat angles P-C4'-P energy: -62.212 tors. eta vs tors. theta energy: -149.841 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1639.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.806350 (E_RNA) where: Base-Base interactions energy: -1175.721 where: short stacking energy: -476.978 Base-Backbone interact. energy: 1.488 local terms energy: -467.573607 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -81.666 flat angles C4'-P-C4' energy: -98.525 flat angles P-C4'-P energy: -73.124 tors. eta vs tors. theta energy: -148.125 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1980.526617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.526617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.973326 (E_RNA) where: Base-Base interactions energy: -1404.726 where: short stacking energy: -554.624 Base-Backbone interact. energy: 0.543 local terms energy: -576.790217 where: bonds (distance) C4'-P energy: -102.871 bonds (distance) P-C4' energy: -107.891 flat angles C4'-P-C4' energy: -105.943 flat angles P-C4'-P energy: -83.748 tors. eta vs tors. theta energy: -176.338 Dist. restrs. and SS energy: 0.447 (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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1927.520341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.732831 (E_RNA) where: Base-Base interactions energy: -1364.920 where: short stacking energy: -564.030 Base-Backbone interact. energy: -0.079 local terms energy: -563.733482 where: bonds (distance) C4'-P energy: -104.962 bonds (distance) P-C4' energy: -95.131 flat angles C4'-P-C4' energy: -109.002 flat angles P-C4'-P energy: -79.270 tors. eta vs tors. theta energy: -175.368 Dist. restrs. and SS energy: 1.212 (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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1897.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.611178 (E_RNA) where: Base-Base interactions energy: -1353.062 where: short stacking energy: -556.956 Base-Backbone interact. energy: -0.490 local terms energy: -546.059124 where: bonds (distance) C4'-P energy: -97.261 bonds (distance) P-C4' energy: -86.133 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -72.854 tors. eta vs tors. theta energy: -173.722 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1876.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.957005 (E_RNA) where: Base-Base interactions energy: -1329.933 where: short stacking energy: -541.957 Base-Backbone interact. energy: 1.357 local terms energy: -549.380922 where: bonds (distance) C4'-P energy: -92.812 bonds (distance) P-C4' energy: -86.545 flat angles C4'-P-C4' energy: -112.113 flat angles P-C4'-P energy: -87.370 tors. eta vs tors. theta energy: -170.541 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1800.836861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.836861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.938328 (E_RNA) where: Base-Base interactions energy: -1287.011 where: short stacking energy: -516.161 Base-Backbone interact. energy: -0.152 local terms energy: -514.775614 where: bonds (distance) C4'-P energy: -89.465 bonds (distance) P-C4' energy: -91.054 flat angles C4'-P-C4' energy: -103.329 flat angles P-C4'-P energy: -67.455 tors. eta vs tors. theta energy: -163.473 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1768.162812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.162812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.056403 (E_RNA) where: Base-Base interactions energy: -1259.099 where: short stacking energy: -487.029 Base-Backbone interact. energy: 2.210 local terms energy: -513.168193 where: bonds (distance) C4'-P energy: -88.994 bonds (distance) P-C4' energy: -91.672 flat angles C4'-P-C4' energy: -105.543 flat angles P-C4'-P energy: -70.605 tors. eta vs tors. theta energy: -156.354 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1754.589074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.589074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.239840 (E_RNA) where: Base-Base interactions energy: -1270.747 where: short stacking energy: -509.372 Base-Backbone interact. energy: -0.141 local terms energy: -485.352324 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -86.793 flat angles C4'-P-C4' energy: -98.117 flat angles P-C4'-P energy: -64.254 tors. eta vs tors. theta energy: -158.287 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1714.762567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.762567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.123082 (E_RNA) where: Base-Base interactions energy: -1239.567 where: short stacking energy: -479.430 Base-Backbone interact. energy: -0.398 local terms energy: -476.158376 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -85.987 flat angles C4'-P-C4' energy: -98.576 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -152.827 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1675.410046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.410046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.739105 (E_RNA) where: Base-Base interactions energy: -1197.080 where: short stacking energy: -470.270 Base-Backbone interact. energy: -1.098 local terms energy: -478.560215 where: bonds (distance) C4'-P energy: -81.494 bonds (distance) P-C4' energy: -83.955 flat angles C4'-P-C4' energy: -101.882 flat angles P-C4'-P energy: -71.080 tors. eta vs tors. theta energy: -140.149 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1642.993010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.993010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.145160 (E_RNA) where: Base-Base interactions energy: -1193.129 where: short stacking energy: -473.646 Base-Backbone interact. energy: -0.568 local terms energy: -452.447510 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -91.551 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -154.364 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1979.763943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.763943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.088536 (E_RNA) where: Base-Base interactions energy: -1401.182 where: short stacking energy: -574.596 Base-Backbone interact. energy: -0.975 local terms energy: -578.930964 where: bonds (distance) C4'-P energy: -102.916 bonds (distance) P-C4' energy: -96.119 flat angles C4'-P-C4' energy: -112.776 flat angles P-C4'-P energy: -87.705 tors. eta vs tors. theta energy: -179.415 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1893.850569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.670529 (E_RNA) where: Base-Base interactions energy: -1345.737 where: short stacking energy: -544.953 Base-Backbone interact. energy: -0.323 local terms energy: -548.610867 where: bonds (distance) C4'-P energy: -96.161 bonds (distance) P-C4' energy: -100.693 flat angles C4'-P-C4' energy: -108.005 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -169.266 Dist. restrs. and SS energy: 0.820 (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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1913.650747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.650747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.202660 (E_RNA) where: Base-Base interactions energy: -1362.715 where: short stacking energy: -564.682 Base-Backbone interact. energy: -1.688 local terms energy: -550.800097 where: bonds (distance) C4'-P energy: -87.929 bonds (distance) P-C4' energy: -96.048 flat angles C4'-P-C4' energy: -108.159 flat angles P-C4'-P energy: -87.998 tors. eta vs tors. theta energy: -170.666 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1864.439164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.439164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.471050 (E_RNA) where: Base-Base interactions energy: -1331.718 where: short stacking energy: -548.459 Base-Backbone interact. energy: -0.710 local terms energy: -533.043233 where: bonds (distance) C4'-P energy: -73.775 bonds (distance) P-C4' energy: -100.955 flat angles C4'-P-C4' energy: -109.733 flat angles P-C4'-P energy: -73.496 tors. eta vs tors. theta energy: -175.084 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1814.098551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.098551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.784826 (E_RNA) where: Base-Base interactions energy: -1300.715 where: short stacking energy: -515.542 Base-Backbone interact. energy: -0.138 local terms energy: -513.932476 where: bonds (distance) C4'-P energy: -88.548 bonds (distance) P-C4' energy: -88.917 flat angles C4'-P-C4' energy: -103.947 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -154.760 Dist. restrs. and SS energy: 0.686 (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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1748.497904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.497904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.678661 (E_RNA) where: Base-Base interactions energy: -1283.224 where: short stacking energy: -505.822 Base-Backbone interact. energy: -1.516 local terms energy: -464.938053 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -84.014 flat angles C4'-P-C4' energy: -94.338 flat angles P-C4'-P energy: -57.862 tors. eta vs tors. theta energy: -153.576 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1738.669567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.669567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.159111 (E_RNA) where: Base-Base interactions energy: -1249.274 where: short stacking energy: -498.222 Base-Backbone interact. energy: -1.359 local terms energy: -489.526942 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -104.883 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -158.477 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1685.291567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.291567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.654820 (E_RNA) where: Base-Base interactions energy: -1226.431 where: short stacking energy: -474.661 Base-Backbone interact. energy: -1.071 local terms energy: -459.153220 where: bonds (distance) C4'-P energy: -83.495 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -102.058 flat angles P-C4'-P energy: -61.100 tors. eta vs tors. theta energy: -139.788 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1677.692342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.692342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.411657 (E_RNA) where: Base-Base interactions energy: -1204.508 where: short stacking energy: -475.611 Base-Backbone interact. energy: 0.929 local terms energy: -475.833150 where: bonds (distance) C4'-P energy: -94.090 bonds (distance) P-C4' energy: -80.094 flat angles C4'-P-C4' energy: -96.097 flat angles P-C4'-P energy: -57.886 tors. eta vs tors. theta energy: -147.666 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1615.629166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.629166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.772218 (E_RNA) where: Base-Base interactions energy: -1186.617 where: short stacking energy: -466.453 Base-Backbone interact. energy: 1.797 local terms energy: -432.952874 where: bonds (distance) C4'-P energy: -79.852 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -91.359 flat angles P-C4'-P energy: -63.327 tors. eta vs tors. theta energy: -141.871 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1969.626519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.626519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.161121 (E_RNA) where: Base-Base interactions energy: -1393.950 where: short stacking energy: -578.684 Base-Backbone interact. energy: 2.462 local terms energy: -579.673766 where: bonds (distance) C4'-P energy: -103.456 bonds (distance) P-C4' energy: -92.485 flat angles C4'-P-C4' energy: -113.007 flat angles P-C4'-P energy: -90.437 tors. eta vs tors. theta energy: -180.289 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1897.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.925950 (E_RNA) where: Base-Base interactions energy: -1353.651 where: short stacking energy: -546.919 Base-Backbone interact. energy: -0.732 local terms energy: -544.542943 where: bonds (distance) C4'-P energy: -92.534 bonds (distance) P-C4' energy: -86.156 flat angles C4'-P-C4' energy: -111.373 flat angles P-C4'-P energy: -81.031 tors. eta vs tors. theta energy: -173.450 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1896.558990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.558990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.700097 (E_RNA) where: Base-Base interactions energy: -1341.025 where: short stacking energy: -542.665 Base-Backbone interact. energy: -0.042 local terms energy: -556.633202 where: bonds (distance) C4'-P energy: -96.243 bonds (distance) P-C4' energy: -95.953 flat angles C4'-P-C4' energy: -115.355 flat angles P-C4'-P energy: -76.888 tors. eta vs tors. theta energy: -172.193 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1850.701632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.701632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.173785 (E_RNA) where: Base-Base interactions energy: -1319.656 where: short stacking energy: -525.200 Base-Backbone interact. energy: -2.243 local terms energy: -530.275264 where: bonds (distance) C4'-P energy: -84.954 bonds (distance) P-C4' energy: -85.080 flat angles C4'-P-C4' energy: -113.517 flat angles P-C4'-P energy: -74.015 tors. eta vs tors. theta energy: -172.710 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1809.441866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.441866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.195229 (E_RNA) where: Base-Base interactions energy: -1282.085 where: short stacking energy: -526.067 Base-Backbone interact. energy: -0.965 local terms energy: -528.145628 where: bonds (distance) C4'-P energy: -87.320 bonds (distance) P-C4' energy: -83.378 flat angles C4'-P-C4' energy: -108.074 flat angles P-C4'-P energy: -84.604 tors. eta vs tors. theta energy: -164.770 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1787.758506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.758506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.543830 (E_RNA) where: Base-Base interactions energy: -1291.395 where: short stacking energy: -514.333 Base-Backbone interact. energy: 0.910 local terms energy: -499.058469 where: bonds (distance) C4'-P energy: -81.829 bonds (distance) P-C4' energy: -92.296 flat angles C4'-P-C4' energy: -94.855 flat angles P-C4'-P energy: -71.523 tors. eta vs tors. theta energy: -158.555 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1768.263131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.263131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.975709 (E_RNA) where: Base-Base interactions energy: -1295.972 where: short stacking energy: -533.295 Base-Backbone interact. energy: -1.336 local terms energy: -472.667791 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -68.419 flat angles C4'-P-C4' energy: -104.110 flat angles P-C4'-P energy: -68.877 tors. eta vs tors. theta energy: -162.372 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1692.064358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.064358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.804502 (E_RNA) where: Base-Base interactions energy: -1239.640 where: short stacking energy: -481.324 Base-Backbone interact. energy: -1.050 local terms energy: -453.114182 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -93.630 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -143.730 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1662.377103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.377103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.590710 (E_RNA) where: Base-Base interactions energy: -1196.214 where: short stacking energy: -466.699 Base-Backbone interact. energy: -0.917 local terms energy: -467.459651 where: bonds (distance) C4'-P energy: -76.449 bonds (distance) P-C4' energy: -79.920 flat angles C4'-P-C4' energy: -95.352 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -153.970 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1613.668431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.668431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.093267 (E_RNA) where: Base-Base interactions energy: -1171.047 where: short stacking energy: -463.111 Base-Backbone interact. energy: 1.068 local terms energy: -446.114258 where: bonds (distance) C4'-P energy: -73.297 bonds (distance) P-C4' energy: -89.046 flat angles C4'-P-C4' energy: -79.272 flat angles P-C4'-P energy: -65.734 tors. eta vs tors. theta energy: -138.765 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1961.031390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.031390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.876857 (E_RNA) where: Base-Base interactions energy: -1398.644 where: short stacking energy: -567.645 Base-Backbone interact. energy: -0.450 local terms energy: -562.782514 where: bonds (distance) C4'-P energy: -88.767 bonds (distance) P-C4' energy: -102.771 flat angles C4'-P-C4' energy: -113.472 flat angles P-C4'-P energy: -86.673 tors. eta vs tors. theta energy: -171.099 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1913.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.361263 (E_RNA) where: Base-Base interactions energy: -1366.953 where: short stacking energy: -564.972 Base-Backbone interact. energy: 0.126 local terms energy: -547.533997 where: bonds (distance) C4'-P energy: -80.709 bonds (distance) P-C4' energy: -94.835 flat angles C4'-P-C4' energy: -111.614 flat angles P-C4'-P energy: -82.766 tors. eta vs tors. theta energy: -177.611 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1915.001308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.001308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.682626 (E_RNA) where: Base-Base interactions energy: -1387.763 where: short stacking energy: -581.658 Base-Backbone interact. energy: -0.638 local terms energy: -527.282273 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -118.347 flat angles P-C4'-P energy: -76.401 tors. eta vs tors. theta energy: -172.999 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1857.797539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.797539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.707611 (E_RNA) where: Base-Base interactions energy: -1322.047 where: short stacking energy: -534.565 Base-Backbone interact. energy: -0.799 local terms energy: -535.861920 where: bonds (distance) C4'-P energy: -97.564 bonds (distance) P-C4' energy: -78.504 flat angles C4'-P-C4' energy: -110.938 flat angles P-C4'-P energy: -78.434 tors. eta vs tors. theta energy: -170.423 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1803.453115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.550860 (E_RNA) where: Base-Base interactions energy: -1276.525 where: short stacking energy: -506.259 Base-Backbone interact. energy: -1.627 local terms energy: -527.398663 where: bonds (distance) C4'-P energy: -88.138 bonds (distance) P-C4' energy: -88.074 flat angles C4'-P-C4' energy: -112.955 flat angles P-C4'-P energy: -81.498 tors. eta vs tors. theta energy: -156.733 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1775.381959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.381959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.630852 (E_RNA) where: Base-Base interactions energy: -1269.371 where: short stacking energy: -511.016 Base-Backbone interact. energy: -0.958 local terms energy: -506.301599 where: bonds (distance) C4'-P energy: -84.162 bonds (distance) P-C4' energy: -79.424 flat angles C4'-P-C4' energy: -99.401 flat angles P-C4'-P energy: -79.755 tors. eta vs tors. theta energy: -163.559 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1760.256065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.256065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.192343 (E_RNA) where: Base-Base interactions energy: -1263.920 where: short stacking energy: -494.437 Base-Backbone interact. energy: -0.020 local terms energy: -498.251872 where: bonds (distance) C4'-P energy: -76.600 bonds (distance) P-C4' energy: -89.142 flat angles C4'-P-C4' energy: -104.142 flat angles P-C4'-P energy: -71.004 tors. eta vs tors. theta energy: -157.364 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1701.191877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.191877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.647484 (E_RNA) where: Base-Base interactions energy: -1241.266 where: short stacking energy: -488.420 Base-Backbone interact. energy: -0.457 local terms energy: -460.924280 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -82.544 flat angles C4'-P-C4' energy: -91.523 flat angles P-C4'-P energy: -68.627 tors. eta vs tors. theta energy: -160.654 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1647.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.024016 (E_RNA) where: Base-Base interactions energy: -1165.037 where: short stacking energy: -462.098 Base-Backbone interact. energy: 2.154 local terms energy: -488.140675 where: bonds (distance) C4'-P energy: -80.695 bonds (distance) P-C4' energy: -89.437 flat angles C4'-P-C4' energy: -103.805 flat angles P-C4'-P energy: -66.694 tors. eta vs tors. theta energy: -147.511 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1622.044779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.044779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.437282 (E_RNA) where: Base-Base interactions energy: -1166.777 where: short stacking energy: -456.332 Base-Backbone interact. energy: -1.875 local terms energy: -456.785382 where: bonds (distance) C4'-P energy: -83.688 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -105.999 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -138.987 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1946.094502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.094502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.961565 (E_RNA) where: Base-Base interactions energy: -1391.259 where: short stacking energy: -569.445 Base-Backbone interact. energy: -0.707 local terms energy: -554.995993 where: bonds (distance) C4'-P energy: -92.243 bonds (distance) P-C4' energy: -94.374 flat angles C4'-P-C4' energy: -114.234 flat angles P-C4'-P energy: -78.421 tors. eta vs tors. theta energy: -175.725 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1936.913163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.913163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.731353 (E_RNA) where: Base-Base interactions energy: -1384.568 where: short stacking energy: -570.364 Base-Backbone interact. energy: 0.376 local terms energy: -553.538958 where: bonds (distance) C4'-P energy: -87.014 bonds (distance) P-C4' energy: -89.802 flat angles C4'-P-C4' energy: -114.181 flat angles P-C4'-P energy: -85.458 tors. eta vs tors. theta energy: -177.083 Dist. restrs. and SS energy: 0.818 (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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1872.645168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.645168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.801842 (E_RNA) where: Base-Base interactions energy: -1324.519 where: short stacking energy: -538.626 Base-Backbone interact. energy: -0.931 local terms energy: -548.351985 where: bonds (distance) C4'-P energy: -89.812 bonds (distance) P-C4' energy: -98.356 flat angles C4'-P-C4' energy: -112.646 flat angles P-C4'-P energy: -79.258 tors. eta vs tors. theta energy: -168.280 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1880.626177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.626177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.810161 (E_RNA) where: Base-Base interactions energy: -1351.930 where: short stacking energy: -557.879 Base-Backbone interact. energy: -2.962 local terms energy: -526.917910 where: bonds (distance) C4'-P energy: -88.688 bonds (distance) P-C4' energy: -75.501 flat angles C4'-P-C4' energy: -111.205 flat angles P-C4'-P energy: -73.484 tors. eta vs tors. theta energy: -178.039 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1816.555657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.555657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.429193 (E_RNA) where: Base-Base interactions energy: -1309.934 where: short stacking energy: -519.461 Base-Backbone interact. energy: 0.919 local terms energy: -508.413982 where: bonds (distance) C4'-P energy: -83.693 bonds (distance) P-C4' energy: -89.273 flat angles C4'-P-C4' energy: -102.590 flat angles P-C4'-P energy: -79.193 tors. eta vs tors. theta energy: -153.664 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1772.980125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.980125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.046367 (E_RNA) where: Base-Base interactions energy: -1277.597 where: short stacking energy: -507.858 Base-Backbone interact. energy: -0.563 local terms energy: -495.885612 where: bonds (distance) C4'-P energy: -91.206 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -101.107 flat angles P-C4'-P energy: -70.446 tors. eta vs tors. theta energy: -156.038 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1751.680027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.680027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.830274 (E_RNA) where: Base-Base interactions energy: -1281.157 where: short stacking energy: -515.760 Base-Backbone interact. energy: -0.994 local terms energy: -470.679489 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -71.527 flat angles C4'-P-C4' energy: -93.777 flat angles P-C4'-P energy: -74.614 tors. eta vs tors. theta energy: -165.153 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1688.947357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.947357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.805115 (E_RNA) where: Base-Base interactions energy: -1210.966 where: short stacking energy: -471.893 Base-Backbone interact. energy: -0.848 local terms energy: -478.991909 where: bonds (distance) C4'-P energy: -86.818 bonds (distance) P-C4' energy: -91.370 flat angles C4'-P-C4' energy: -94.912 flat angles P-C4'-P energy: -59.340 tors. eta vs tors. theta energy: -146.552 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1668.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.865600 (E_RNA) where: Base-Base interactions energy: -1198.163 where: short stacking energy: -473.520 Base-Backbone interact. energy: 0.572 local terms energy: -473.274827 where: bonds (distance) C4'-P energy: -76.175 bonds (distance) P-C4' energy: -86.778 flat angles C4'-P-C4' energy: -91.701 flat angles P-C4'-P energy: -68.225 tors. eta vs tors. theta energy: -150.395 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1630.896210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.166578 (E_RNA) where: Base-Base interactions energy: -1180.140 where: short stacking energy: -449.005 Base-Backbone interact. energy: -0.617 local terms energy: -452.409183 where: bonds (distance) C4'-P energy: -73.743 bonds (distance) P-C4' energy: -78.063 flat angles C4'-P-C4' energy: -92.962 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -140.192 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1976.817913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.817913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.433008 (E_RNA) where: Base-Base interactions energy: -1392.451 where: short stacking energy: -574.729 Base-Backbone interact. energy: -1.256 local terms energy: -584.725853 where: bonds (distance) C4'-P energy: -95.543 bonds (distance) P-C4' energy: -102.850 flat angles C4'-P-C4' energy: -120.950 flat angles P-C4'-P energy: -84.509 tors. eta vs tors. theta energy: -180.874 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1926.602421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.602421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.200728 (E_RNA) where: Base-Base interactions energy: -1368.932 where: short stacking energy: -555.897 Base-Backbone interact. energy: -0.186 local terms energy: -559.083474 where: bonds (distance) C4'-P energy: -94.460 bonds (distance) P-C4' energy: -98.906 flat angles C4'-P-C4' energy: -112.845 flat angles P-C4'-P energy: -81.439 tors. eta vs tors. theta energy: -171.433 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1898.057518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.057518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.501356 (E_RNA) where: Base-Base interactions energy: -1350.442 where: short stacking energy: -553.765 Base-Backbone interact. energy: -0.105 local terms energy: -548.954824 where: bonds (distance) C4'-P energy: -95.459 bonds (distance) P-C4' energy: -90.736 flat angles C4'-P-C4' energy: -105.043 flat angles P-C4'-P energy: -82.877 tors. eta vs tors. theta energy: -174.840 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1871.959564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.959564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.565550 (E_RNA) where: Base-Base interactions energy: -1330.305 where: short stacking energy: -548.374 Base-Backbone interact. energy: 2.487 local terms energy: -544.747807 where: bonds (distance) C4'-P energy: -85.345 bonds (distance) P-C4' energy: -93.492 flat angles C4'-P-C4' energy: -113.633 flat angles P-C4'-P energy: -77.238 tors. eta vs tors. theta energy: -175.040 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1820.758964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.758964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.129734 (E_RNA) where: Base-Base interactions energy: -1304.991 where: short stacking energy: -534.713 Base-Backbone interact. energy: -0.180 local terms energy: -516.958433 where: bonds (distance) C4'-P energy: -81.473 bonds (distance) P-C4' energy: -80.438 flat angles C4'-P-C4' energy: -109.243 flat angles P-C4'-P energy: -75.453 tors. eta vs tors. theta energy: -170.352 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1774.657323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.657323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.114792 (E_RNA) where: Base-Base interactions energy: -1256.885 where: short stacking energy: -507.806 Base-Backbone interact. energy: -1.398 local terms energy: -517.831565 where: bonds (distance) C4'-P energy: -82.280 bonds (distance) P-C4' energy: -84.202 flat angles C4'-P-C4' energy: -109.342 flat angles P-C4'-P energy: -79.782 tors. eta vs tors. theta energy: -162.226 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1730.967070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.967070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.508891 (E_RNA) where: Base-Base interactions energy: -1245.146 where: short stacking energy: -492.776 Base-Backbone interact. energy: -0.366 local terms energy: -486.996621 where: bonds (distance) C4'-P energy: -89.080 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -109.887 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -145.956 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1704.601275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.601275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.964247 (E_RNA) where: Base-Base interactions energy: -1218.436 where: short stacking energy: -486.071 Base-Backbone interact. energy: -0.903 local terms energy: -486.625063 where: bonds (distance) C4'-P energy: -84.838 bonds (distance) P-C4' energy: -89.945 flat angles C4'-P-C4' energy: -93.163 flat angles P-C4'-P energy: -73.245 tors. eta vs tors. theta energy: -145.434 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1665.396181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.396181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.515881 (E_RNA) where: Base-Base interactions energy: -1216.294 where: short stacking energy: -485.179 Base-Backbone interact. energy: 0.784 local terms energy: -452.005830 where: bonds (distance) C4'-P energy: -76.437 bonds (distance) P-C4' energy: -77.650 flat angles C4'-P-C4' energy: -101.233 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -141.357 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1596.815728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.815728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.044756 (E_RNA) where: Base-Base interactions energy: -1176.221 where: short stacking energy: -458.977 Base-Backbone interact. energy: 0.230 local terms energy: -424.054001 where: bonds (distance) C4'-P energy: -72.617 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -95.461 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -140.003 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: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1971.471871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.471871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.314915 (E_RNA) where: Base-Base interactions energy: -1408.851 where: short stacking energy: -578.917 Base-Backbone interact. energy: -0.647 local terms energy: -562.817108 where: bonds (distance) C4'-P energy: -94.459 bonds (distance) P-C4' energy: -94.854 flat angles C4'-P-C4' energy: -113.941 flat angles P-C4'-P energy: -83.761 tors. eta vs tors. theta energy: -175.803 Dist. restrs. and SS energy: 0.843 (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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1900.588414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.588414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.742179 (E_RNA) where: Base-Base interactions energy: -1329.979 where: short stacking energy: -545.515 Base-Backbone interact. energy: -0.506 local terms energy: -571.257643 where: bonds (distance) C4'-P energy: -95.530 bonds (distance) P-C4' energy: -91.660 flat angles C4'-P-C4' energy: -119.179 flat angles P-C4'-P energy: -87.886 tors. eta vs tors. theta energy: -177.004 Dist. restrs. and SS energy: 1.154 (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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1889.990374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.990374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.478875 (E_RNA) where: Base-Base interactions energy: -1336.407 where: short stacking energy: -539.232 Base-Backbone interact. energy: -1.771 local terms energy: -553.300589 where: bonds (distance) C4'-P energy: -89.558 bonds (distance) P-C4' energy: -95.827 flat angles C4'-P-C4' energy: -115.064 flat angles P-C4'-P energy: -73.656 tors. eta vs tors. theta energy: -179.196 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1864.509643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.509643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.646075 (E_RNA) where: Base-Base interactions energy: -1325.025 where: short stacking energy: -530.938 Base-Backbone interact. energy: -0.128 local terms energy: -540.493826 where: bonds (distance) C4'-P energy: -87.633 bonds (distance) P-C4' energy: -96.183 flat angles C4'-P-C4' energy: -101.122 flat angles P-C4'-P energy: -84.550 tors. eta vs tors. theta energy: -171.006 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1783.838073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.838073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.105852 (E_RNA) where: Base-Base interactions energy: -1290.597 where: short stacking energy: -519.135 Base-Backbone interact. energy: -1.457 local terms energy: -493.051786 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -83.431 flat angles C4'-P-C4' energy: -104.455 flat angles P-C4'-P energy: -67.091 tors. eta vs tors. theta energy: -156.966 Dist. restrs. and SS energy: 1.268 (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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1776.711111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.711111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.549422 (E_RNA) where: Base-Base interactions energy: -1278.854 where: short stacking energy: -503.205 Base-Backbone interact. energy: -0.700 local terms energy: -497.995686 where: bonds (distance) C4'-P energy: -81.054 bonds (distance) P-C4' energy: -94.663 flat angles C4'-P-C4' energy: -94.865 flat angles P-C4'-P energy: -71.835 tors. eta vs tors. theta energy: -155.578 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1747.684800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.684800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.275258 (E_RNA) where: Base-Base interactions energy: -1256.041 where: short stacking energy: -494.401 Base-Backbone interact. energy: -1.368 local terms energy: -493.866014 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -89.700 flat angles C4'-P-C4' energy: -101.782 flat angles P-C4'-P energy: -79.365 tors. eta vs tors. theta energy: -160.372 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1705.163278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.163278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.110046 (E_RNA) where: Base-Base interactions energy: -1226.402 where: short stacking energy: -478.498 Base-Backbone interact. energy: -1.113 local terms energy: -478.594189 where: bonds (distance) C4'-P energy: -81.243 bonds (distance) P-C4' energy: -76.340 flat angles C4'-P-C4' energy: -99.054 flat angles P-C4'-P energy: -66.683 tors. eta vs tors. theta energy: -155.275 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1653.243140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.243140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.486953 (E_RNA) where: Base-Base interactions energy: -1196.617 where: short stacking energy: -470.648 Base-Backbone interact. energy: 0.921 local terms energy: -459.790509 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -79.938 flat angles C4'-P-C4' energy: -93.051 flat angles P-C4'-P energy: -64.498 tors. eta vs tors. theta energy: -152.325 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1632.605527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.605527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.427815 (E_RNA) where: Base-Base interactions energy: -1203.940 where: short stacking energy: -459.038 Base-Backbone interact. energy: -0.115 local terms energy: -429.372501 where: bonds (distance) C4'-P energy: -69.908 bonds (distance) P-C4' energy: -73.969 flat angles C4'-P-C4' energy: -87.419 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -141.828 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1982.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.609128 (E_RNA) where: Base-Base interactions energy: -1420.888 where: short stacking energy: -565.392 Base-Backbone interact. energy: -1.261 local terms energy: -561.460834 where: bonds (distance) C4'-P energy: -100.648 bonds (distance) P-C4' energy: -95.378 flat angles C4'-P-C4' energy: -113.932 flat angles P-C4'-P energy: -77.157 tors. eta vs tors. theta energy: -174.345 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: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1917.958800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.958800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.247077 (E_RNA) where: Base-Base interactions energy: -1372.022 where: short stacking energy: -557.644 Base-Backbone interact. energy: -1.122 local terms energy: -546.103275 where: bonds (distance) C4'-P energy: -93.638 bonds (distance) P-C4' energy: -83.923 flat angles C4'-P-C4' energy: -111.031 flat angles P-C4'-P energy: -79.129 tors. eta vs tors. theta energy: -178.382 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1895.642176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.642176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.980168 (E_RNA) where: Base-Base interactions energy: -1369.698 where: short stacking energy: -556.571 Base-Backbone interact. energy: -0.539 local terms energy: -526.743209 where: bonds (distance) C4'-P energy: -78.776 bonds (distance) P-C4' energy: -85.576 flat angles C4'-P-C4' energy: -114.072 flat angles P-C4'-P energy: -72.912 tors. eta vs tors. theta energy: -175.409 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1833.154906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.154906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.153335 (E_RNA) where: Base-Base interactions energy: -1315.850 where: short stacking energy: -517.918 Base-Backbone interact. energy: -0.949 local terms energy: -517.354459 where: bonds (distance) C4'-P energy: -87.705 bonds (distance) P-C4' energy: -79.671 flat angles C4'-P-C4' energy: -108.091 flat angles P-C4'-P energy: -75.304 tors. eta vs tors. theta energy: -166.584 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1815.247245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.247245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.261734 (E_RNA) where: Base-Base interactions energy: -1306.066 where: short stacking energy: -519.097 Base-Backbone interact. energy: -2.163 local terms energy: -508.033254 where: bonds (distance) C4'-P energy: -89.340 bonds (distance) P-C4' energy: -86.091 flat angles C4'-P-C4' energy: -102.113 flat angles P-C4'-P energy: -63.606 tors. eta vs tors. theta energy: -166.885 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1770.034490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.034490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.907440 (E_RNA) where: Base-Base interactions energy: -1267.447 where: short stacking energy: -509.146 Base-Backbone interact. energy: -1.052 local terms energy: -503.408465 where: bonds (distance) C4'-P energy: -85.086 bonds (distance) P-C4' energy: -77.613 flat angles C4'-P-C4' energy: -110.722 flat angles P-C4'-P energy: -68.994 tors. eta vs tors. theta energy: -160.994 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1733.456125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.456125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.089513 (E_RNA) where: Base-Base interactions energy: -1245.277 where: short stacking energy: -481.219 Base-Backbone interact. energy: -0.384 local terms energy: -489.428263 where: bonds (distance) C4'-P energy: -90.003 bonds (distance) P-C4' energy: -86.493 flat angles C4'-P-C4' energy: -107.891 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -151.442 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1655.566182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.566182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.971368 (E_RNA) where: Base-Base interactions energy: -1177.856 where: short stacking energy: -466.424 Base-Backbone interact. energy: -3.151 local terms energy: -476.964017 where: bonds (distance) C4'-P energy: -86.549 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -100.937 flat angles P-C4'-P energy: -72.318 tors. eta vs tors. theta energy: -144.108 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1680.441589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.441589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.816059 (E_RNA) where: Base-Base interactions energy: -1223.514 where: short stacking energy: -478.143 Base-Backbone interact. energy: -1.348 local terms energy: -456.954762 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -68.658 flat angles C4'-P-C4' energy: -102.810 flat angles P-C4'-P energy: -69.438 tors. eta vs tors. theta energy: -145.894 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1618.599696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.599696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.750116 (E_RNA) where: Base-Base interactions energy: -1192.408 where: short stacking energy: -468.068 Base-Backbone interact. energy: 1.411 local terms energy: -429.752568 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -65.363 tors. eta vs tors. theta energy: -146.606 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1970.550935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.550935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.220011 (E_RNA) where: Base-Base interactions energy: -1410.411 where: short stacking energy: -566.886 Base-Backbone interact. energy: -1.628 local terms energy: -559.180904 where: bonds (distance) C4'-P energy: -92.650 bonds (distance) P-C4' energy: -97.222 flat angles C4'-P-C4' energy: -115.745 flat angles P-C4'-P energy: -78.354 tors. eta vs tors. theta energy: -175.210 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1915.702120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.702120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.502518 (E_RNA) where: Base-Base interactions energy: -1374.574 where: short stacking energy: -573.098 Base-Backbone interact. energy: -0.274 local terms energy: -541.654136 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -93.749 flat angles C4'-P-C4' energy: -115.809 flat angles P-C4'-P energy: -81.621 tors. eta vs tors. theta energy: -179.701 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1900.074406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.074406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.334525 (E_RNA) where: Base-Base interactions energy: -1337.602 where: short stacking energy: -535.284 Base-Backbone interact. energy: -1.993 local terms energy: -561.739082 where: bonds (distance) C4'-P energy: -89.573 bonds (distance) P-C4' energy: -104.642 flat angles C4'-P-C4' energy: -106.052 flat angles P-C4'-P energy: -88.085 tors. eta vs tors. theta energy: -173.387 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1857.087900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.087900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.178303 (E_RNA) where: Base-Base interactions energy: -1323.946 where: short stacking energy: -536.584 Base-Backbone interact. energy: 0.875 local terms energy: -535.107144 where: bonds (distance) C4'-P energy: -84.747 bonds (distance) P-C4' energy: -88.252 flat angles C4'-P-C4' energy: -107.475 flat angles P-C4'-P energy: -77.737 tors. eta vs tors. theta energy: -176.897 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1811.670947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.670947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.270638 (E_RNA) where: Base-Base interactions energy: -1300.590 where: short stacking energy: -530.984 Base-Backbone interact. energy: -1.341 local terms energy: -511.339832 where: bonds (distance) C4'-P energy: -85.217 bonds (distance) P-C4' energy: -80.005 flat angles C4'-P-C4' energy: -104.060 flat angles P-C4'-P energy: -79.650 tors. eta vs tors. theta energy: -162.408 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1762.212707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.212707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.355239 (E_RNA) where: Base-Base interactions energy: -1250.950 where: short stacking energy: -501.592 Base-Backbone interact. energy: -0.591 local terms energy: -512.814184 where: bonds (distance) C4'-P energy: -94.296 bonds (distance) P-C4' energy: -91.379 flat angles C4'-P-C4' energy: -108.764 flat angles P-C4'-P energy: -66.034 tors. eta vs tors. theta energy: -152.341 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1721.717545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.717545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.698366 (E_RNA) where: Base-Base interactions energy: -1248.836 where: short stacking energy: -493.239 Base-Backbone interact. energy: -0.860 local terms energy: -474.002722 where: bonds (distance) C4'-P energy: -78.709 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -94.299 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -155.499 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1701.140747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.140747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.259024 (E_RNA) where: Base-Base interactions energy: -1236.872 where: short stacking energy: -491.170 Base-Backbone interact. energy: 0.605 local terms energy: -465.991988 where: bonds (distance) C4'-P energy: -63.845 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -113.534 flat angles P-C4'-P energy: -71.910 tors. eta vs tors. theta energy: -140.878 Dist. restrs. and SS energy: 1.118 (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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1664.481497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.481497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.497655 (E_RNA) where: Base-Base interactions energy: -1201.187 where: short stacking energy: -472.085 Base-Backbone interact. energy: -0.114 local terms energy: -465.196890 where: bonds (distance) C4'-P energy: -77.173 bonds (distance) P-C4' energy: -78.195 flat angles C4'-P-C4' energy: -93.425 flat angles P-C4'-P energy: -68.108 tors. eta vs tors. theta energy: -148.295 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1614.476064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.476064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.685144 (E_RNA) where: Base-Base interactions energy: -1183.742 where: short stacking energy: -465.615 Base-Backbone interact. energy: 0.132 local terms energy: -433.074670 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -75.860 flat angles C4'-P-C4' energy: -92.561 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -146.365 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1982.641030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.641030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.684049 (E_RNA) where: Base-Base interactions energy: -1417.298 where: short stacking energy: -566.285 Base-Backbone interact. energy: -0.424 local terms energy: -565.962151 where: bonds (distance) C4'-P energy: -98.197 bonds (distance) P-C4' energy: -94.764 flat angles C4'-P-C4' energy: -123.981 flat angles P-C4'-P energy: -75.226 tors. eta vs tors. theta energy: -173.794 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1931.994665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.994665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.206607 (E_RNA) where: Base-Base interactions energy: -1364.200 where: short stacking energy: -558.175 Base-Backbone interact. energy: 0.753 local terms energy: -569.759656 where: bonds (distance) C4'-P energy: -100.800 bonds (distance) P-C4' energy: -98.643 flat angles C4'-P-C4' energy: -112.727 flat angles P-C4'-P energy: -84.274 tors. eta vs tors. theta energy: -173.316 Dist. restrs. and SS energy: 1.212 (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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1891.328571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.328571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.301979 (E_RNA) where: Base-Base interactions energy: -1338.655 where: short stacking energy: -549.572 Base-Backbone interact. energy: -0.247 local terms energy: -553.399614 where: bonds (distance) C4'-P energy: -88.209 bonds (distance) P-C4' energy: -95.174 flat angles C4'-P-C4' energy: -112.427 flat angles P-C4'-P energy: -85.531 tors. eta vs tors. theta energy: -172.059 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1871.263698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.263698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.420976 (E_RNA) where: Base-Base interactions energy: -1337.864 where: short stacking energy: -544.431 Base-Backbone interact. energy: 1.303 local terms energy: -535.860102 where: bonds (distance) C4'-P energy: -88.715 bonds (distance) P-C4' energy: -78.250 flat angles C4'-P-C4' energy: -110.836 flat angles P-C4'-P energy: -84.611 tors. eta vs tors. theta energy: -173.448 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1827.349527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.349527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.716825 (E_RNA) where: Base-Base interactions energy: -1336.363 where: short stacking energy: -548.564 Base-Backbone interact. energy: 1.561 local terms energy: -493.914045 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -105.859 flat angles P-C4'-P energy: -79.417 tors. eta vs tors. theta energy: -166.125 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1767.075806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.075806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.770163 (E_RNA) where: Base-Base interactions energy: -1279.647 where: short stacking energy: -510.531 Base-Backbone interact. energy: 4.635 local terms energy: -493.758982 where: bonds (distance) C4'-P energy: -75.719 bonds (distance) P-C4' energy: -79.147 flat angles C4'-P-C4' energy: -107.271 flat angles P-C4'-P energy: -69.316 tors. eta vs tors. theta energy: -162.306 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1760.286577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.286577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.680926 (E_RNA) where: Base-Base interactions energy: -1259.595 where: short stacking energy: -485.846 Base-Backbone interact. energy: -2.079 local terms energy: -500.006336 where: bonds (distance) C4'-P energy: -86.042 bonds (distance) P-C4' energy: -91.242 flat angles C4'-P-C4' energy: -107.157 flat angles P-C4'-P energy: -62.806 tors. eta vs tors. theta energy: -152.760 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1709.410806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.410806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.770073 (E_RNA) where: Base-Base interactions energy: -1230.457 where: short stacking energy: -472.865 Base-Backbone interact. energy: -0.533 local terms energy: -479.779480 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -83.880 flat angles C4'-P-C4' energy: -107.456 flat angles P-C4'-P energy: -64.529 tors. eta vs tors. theta energy: -152.651 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1644.045531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.045531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.375595 (E_RNA) where: Base-Base interactions energy: -1208.908 where: short stacking energy: -470.335 Base-Backbone interact. energy: 0.087 local terms energy: -436.554617 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -97.482 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -152.626 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1655.700963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.700963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.623053 (E_RNA) where: Base-Base interactions energy: -1196.594 where: short stacking energy: -463.996 Base-Backbone interact. energy: -0.456 local terms energy: -459.573166 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -78.359 flat angles C4'-P-C4' energy: -106.067 flat angles P-C4'-P energy: -62.725 tors. eta vs tors. theta energy: -141.446 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. 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: -1974.055198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.055198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.565163 (E_RNA) where: Base-Base interactions energy: -1406.115 where: short stacking energy: -564.392 Base-Backbone interact. energy: -1.001 local terms energy: -568.449656 where: bonds (distance) C4'-P energy: -101.881 bonds (distance) P-C4' energy: -90.095 flat angles C4'-P-C4' energy: -116.026 flat angles P-C4'-P energy: -86.104 tors. eta vs tors. theta energy: -174.345 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1929.088415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.088415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.755103 (E_RNA) where: Base-Base interactions energy: -1365.792 where: short stacking energy: -559.993 Base-Backbone interact. energy: -0.320 local terms energy: -564.643246 where: bonds (distance) C4'-P energy: -98.355 bonds (distance) P-C4' energy: -83.667 flat angles C4'-P-C4' energy: -118.444 flat angles P-C4'-P energy: -97.302 tors. eta vs tors. theta energy: -166.875 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1906.566364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.566364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.333201 (E_RNA) where: Base-Base interactions energy: -1358.878 where: short stacking energy: -560.673 Base-Backbone interact. energy: 0.784 local terms energy: -549.238312 where: bonds (distance) C4'-P energy: -93.488 bonds (distance) P-C4' energy: -84.230 flat angles C4'-P-C4' energy: -116.761 flat angles P-C4'-P energy: -77.312 tors. eta vs tors. theta energy: -177.447 Dist. restrs. and SS energy: 0.767 (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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1844.879868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.879868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.986512 (E_RNA) where: Base-Base interactions energy: -1305.214 where: short stacking energy: -531.913 Base-Backbone interact. energy: 0.318 local terms energy: -541.090407 where: bonds (distance) C4'-P energy: -89.749 bonds (distance) P-C4' energy: -86.276 flat angles C4'-P-C4' energy: -105.731 flat angles P-C4'-P energy: -88.313 tors. eta vs tors. theta energy: -171.021 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1824.889988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.889988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.477642 (E_RNA) where: Base-Base interactions energy: -1300.733 where: short stacking energy: -530.313 Base-Backbone interact. energy: -0.706 local terms energy: -525.038349 where: bonds (distance) C4'-P energy: -83.241 bonds (distance) P-C4' energy: -89.684 flat angles C4'-P-C4' energy: -105.053 flat angles P-C4'-P energy: -75.857 tors. eta vs tors. theta energy: -171.203 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1772.951685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.951685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.506354 (E_RNA) where: Base-Base interactions energy: -1282.233 where: short stacking energy: -496.856 Base-Backbone interact. energy: 0.362 local terms energy: -492.635088 where: bonds (distance) C4'-P energy: -74.252 bonds (distance) P-C4' energy: -82.607 flat angles C4'-P-C4' energy: -103.558 flat angles P-C4'-P energy: -77.250 tors. eta vs tors. theta energy: -154.968 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1727.862546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.862546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.542011 (E_RNA) where: Base-Base interactions energy: -1255.264 where: short stacking energy: -509.397 Base-Backbone interact. energy: -0.475 local terms energy: -473.803011 where: bonds (distance) C4'-P energy: -73.453 bonds (distance) P-C4' energy: -81.325 flat angles C4'-P-C4' energy: -101.679 flat angles P-C4'-P energy: -67.874 tors. eta vs tors. theta energy: -149.471 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1713.486870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.486870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.701855 (E_RNA) where: Base-Base interactions energy: -1230.629 where: short stacking energy: -477.008 Base-Backbone interact. energy: -0.250 local terms energy: -483.822659 where: bonds (distance) C4'-P energy: -87.129 bonds (distance) P-C4' energy: -81.042 flat angles C4'-P-C4' energy: -96.052 flat angles P-C4'-P energy: -72.442 tors. eta vs tors. theta energy: -147.157 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1678.123540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.123540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.797848 (E_RNA) where: Base-Base interactions energy: -1214.378 where: short stacking energy: -461.257 Base-Backbone interact. energy: 3.675 local terms energy: -469.095279 where: bonds (distance) C4'-P energy: -79.486 bonds (distance) P-C4' energy: -72.319 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -76.786 tors. eta vs tors. theta energy: -142.699 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1608.551885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.551885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.984192 (E_RNA) where: Base-Base interactions energy: -1192.472 where: short stacking energy: -473.523 Base-Backbone interact. energy: 0.607 local terms energy: -418.118783 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -95.135 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -147.853 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1965.180772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.180772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.078060 (E_RNA) where: Base-Base interactions energy: -1407.325 where: short stacking energy: -557.657 Base-Backbone interact. energy: -0.523 local terms energy: -558.230730 where: bonds (distance) C4'-P energy: -94.029 bonds (distance) P-C4' energy: -96.885 flat angles C4'-P-C4' energy: -116.486 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -170.837 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1920.873902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.873902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.784068 (E_RNA) where: Base-Base interactions energy: -1357.295 where: short stacking energy: -557.653 Base-Backbone interact. energy: -0.030 local terms energy: -564.459049 where: bonds (distance) C4'-P energy: -91.396 bonds (distance) P-C4' energy: -94.069 flat angles C4'-P-C4' energy: -117.169 flat angles P-C4'-P energy: -80.728 tors. eta vs tors. theta energy: -181.096 Dist. restrs. and SS energy: 0.910 (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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1889.873778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.873778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.933473 (E_RNA) where: Base-Base interactions energy: -1376.459 where: short stacking energy: -552.964 Base-Backbone interact. energy: -1.724 local terms energy: -512.749973 where: bonds (distance) C4'-P energy: -81.672 bonds (distance) P-C4' energy: -80.807 flat angles C4'-P-C4' energy: -105.319 flat angles P-C4'-P energy: -80.509 tors. eta vs tors. theta energy: -164.443 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1844.146227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.146227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.438751 (E_RNA) where: Base-Base interactions energy: -1301.991 where: short stacking energy: -556.009 Base-Backbone interact. energy: -0.705 local terms energy: -542.742753 where: bonds (distance) C4'-P energy: -94.736 bonds (distance) P-C4' energy: -84.393 flat angles C4'-P-C4' energy: -112.864 flat angles P-C4'-P energy: -79.551 tors. eta vs tors. theta energy: -171.199 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1821.897954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.897954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.838152 (E_RNA) where: Base-Base interactions energy: -1309.599 where: short stacking energy: -536.095 Base-Backbone interact. energy: -0.260 local terms energy: -513.978697 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -84.324 flat angles C4'-P-C4' energy: -104.111 flat angles P-C4'-P energy: -72.655 tors. eta vs tors. theta energy: -170.805 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1763.069581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.069581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.507080 (E_RNA) where: Base-Base interactions energy: -1244.631 where: short stacking energy: -498.482 Base-Backbone interact. energy: -0.320 local terms energy: -520.556518 where: bonds (distance) C4'-P energy: -93.150 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -110.299 flat angles P-C4'-P energy: -78.127 tors. eta vs tors. theta energy: -161.529 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1742.828190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.828190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.712712 (E_RNA) where: Base-Base interactions energy: -1268.963 where: short stacking energy: -503.637 Base-Backbone interact. energy: 0.290 local terms energy: -475.039885 where: bonds (distance) C4'-P energy: -83.660 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -99.651 flat angles P-C4'-P energy: -74.773 tors. eta vs tors. theta energy: -152.744 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1713.792356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.792356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.198511 (E_RNA) where: Base-Base interactions energy: -1211.527 where: short stacking energy: -487.618 Base-Backbone interact. energy: -0.583 local terms energy: -503.089246 where: bonds (distance) C4'-P energy: -90.991 bonds (distance) P-C4' energy: -85.191 flat angles C4'-P-C4' energy: -106.000 flat angles P-C4'-P energy: -73.680 tors. eta vs tors. theta energy: -147.227 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1672.422822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.422822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.485238 (E_RNA) where: Base-Base interactions energy: -1208.448 where: short stacking energy: -492.008 Base-Backbone interact. energy: 1.943 local terms energy: -467.980518 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -78.496 flat angles C4'-P-C4' energy: -96.343 flat angles P-C4'-P energy: -60.629 tors. eta vs tors. theta energy: -161.784 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1608.378958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.378958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.822450 (E_RNA) where: Base-Base interactions energy: -1174.005 where: short stacking energy: -451.823 Base-Backbone interact. energy: -0.111 local terms energy: -435.706695 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -71.341 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -143.969 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1992.421749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.421749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.248087 (E_RNA) where: Base-Base interactions energy: -1426.573 where: short stacking energy: -595.486 Base-Backbone interact. energy: -1.849 local terms energy: -564.825370 where: bonds (distance) C4'-P energy: -90.274 bonds (distance) P-C4' energy: -96.285 flat angles C4'-P-C4' energy: -117.681 flat angles P-C4'-P energy: -88.840 tors. eta vs tors. theta energy: -171.745 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1926.831070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.831070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.885439 (E_RNA) where: Base-Base interactions energy: -1365.340 where: short stacking energy: -557.832 Base-Backbone interact. energy: -0.133 local terms energy: -562.411922 where: bonds (distance) C4'-P energy: -98.638 bonds (distance) P-C4' energy: -92.729 flat angles C4'-P-C4' energy: -114.811 flat angles P-C4'-P energy: -84.599 tors. eta vs tors. theta energy: -171.635 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1888.524222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.307624 (E_RNA) where: Base-Base interactions energy: -1344.952 where: short stacking energy: -552.029 Base-Backbone interact. energy: -0.576 local terms energy: -544.780559 where: bonds (distance) C4'-P energy: -95.046 bonds (distance) P-C4' energy: -77.855 flat angles C4'-P-C4' energy: -116.981 flat angles P-C4'-P energy: -79.933 tors. eta vs tors. theta energy: -174.965 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1873.824774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.824774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.212592 (E_RNA) where: Base-Base interactions energy: -1338.975 where: short stacking energy: -531.989 Base-Backbone interact. energy: -0.528 local terms energy: -535.710037 where: bonds (distance) C4'-P energy: -85.615 bonds (distance) P-C4' energy: -87.735 flat angles C4'-P-C4' energy: -115.825 flat angles P-C4'-P energy: -78.658 tors. eta vs tors. theta energy: -167.877 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1846.913399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.913399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.262563 (E_RNA) where: Base-Base interactions energy: -1316.261 where: short stacking energy: -528.969 Base-Backbone interact. energy: 0.630 local terms energy: -532.631894 where: bonds (distance) C4'-P energy: -88.825 bonds (distance) P-C4' energy: -91.520 flat angles C4'-P-C4' energy: -104.209 flat angles P-C4'-P energy: -74.047 tors. eta vs tors. theta energy: -174.030 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1754.872772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.872772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.564540 (E_RNA) where: Base-Base interactions energy: -1266.567 where: short stacking energy: -493.767 Base-Backbone interact. energy: -1.168 local terms energy: -488.830246 where: bonds (distance) C4'-P energy: -83.658 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -103.551 flat angles P-C4'-P energy: -69.047 tors. eta vs tors. theta energy: -156.811 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1744.031629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.031629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.435861 (E_RNA) where: Base-Base interactions energy: -1266.618 where: short stacking energy: -504.036 Base-Backbone interact. energy: -1.432 local terms energy: -477.386123 where: bonds (distance) C4'-P energy: -74.155 bonds (distance) P-C4' energy: -67.716 flat angles C4'-P-C4' energy: -101.857 flat angles P-C4'-P energy: -73.637 tors. eta vs tors. theta energy: -160.021 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1696.924707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.924707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.959029 (E_RNA) where: Base-Base interactions energy: -1212.409 where: short stacking energy: -482.870 Base-Backbone interact. energy: -0.100 local terms energy: -486.449747 where: bonds (distance) C4'-P energy: -83.574 bonds (distance) P-C4' energy: -83.264 flat angles C4'-P-C4' energy: -102.490 flat angles P-C4'-P energy: -69.500 tors. eta vs tors. theta energy: -147.621 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1692.312850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.312850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.840371 (E_RNA) where: Base-Base interactions energy: -1236.918 where: short stacking energy: -500.905 Base-Backbone interact. energy: 0.765 local terms energy: -457.687503 where: bonds (distance) C4'-P energy: -75.240 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -95.719 flat angles P-C4'-P energy: -65.123 tors. eta vs tors. theta energy: -154.305 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1620.653826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.653826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.245371 (E_RNA) where: Base-Base interactions energy: -1185.002 where: short stacking energy: -453.753 Base-Backbone interact. energy: -0.971 local terms energy: -436.271441 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -74.751 flat angles C4'-P-C4' energy: -96.868 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -138.855 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1963.390304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.390304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.125645 (E_RNA) where: Base-Base interactions energy: -1408.531 where: short stacking energy: -568.142 Base-Backbone interact. energy: -0.835 local terms energy: -554.760003 where: bonds (distance) C4'-P energy: -91.692 bonds (distance) P-C4' energy: -95.331 flat angles C4'-P-C4' energy: -113.683 flat angles P-C4'-P energy: -81.168 tors. eta vs tors. theta energy: -172.885 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1921.808155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.808155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.787916 (E_RNA) where: Base-Base interactions energy: -1361.519 where: short stacking energy: -560.170 Base-Backbone interact. energy: -0.058 local terms energy: -561.210976 where: bonds (distance) C4'-P energy: -97.130 bonds (distance) P-C4' energy: -94.421 flat angles C4'-P-C4' energy: -111.508 flat angles P-C4'-P energy: -83.715 tors. eta vs tors. theta energy: -174.438 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1875.990752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.990752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.193491 (E_RNA) where: Base-Base interactions energy: -1335.392 where: short stacking energy: -538.725 Base-Backbone interact. energy: 0.591 local terms energy: -542.392409 where: bonds (distance) C4'-P energy: -95.115 bonds (distance) P-C4' energy: -89.456 flat angles C4'-P-C4' energy: -115.532 flat angles P-C4'-P energy: -79.459 tors. eta vs tors. theta energy: -162.831 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1853.037174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.037174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.994498 (E_RNA) where: Base-Base interactions energy: -1332.792 where: short stacking energy: -531.566 Base-Backbone interact. energy: -0.633 local terms energy: -520.569238 where: bonds (distance) C4'-P energy: -91.476 bonds (distance) P-C4' energy: -77.455 flat angles C4'-P-C4' energy: -110.110 flat angles P-C4'-P energy: -75.587 tors. eta vs tors. theta energy: -165.941 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1854.240415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.240415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.456695 (E_RNA) where: Base-Base interactions energy: -1346.885 where: short stacking energy: -547.776 Base-Backbone interact. energy: -0.697 local terms energy: -508.875455 where: bonds (distance) C4'-P energy: -84.361 bonds (distance) P-C4' energy: -75.873 flat angles C4'-P-C4' energy: -113.880 flat angles P-C4'-P energy: -67.369 tors. eta vs tors. theta energy: -167.392 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1769.060017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.060017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.337092 (E_RNA) where: Base-Base interactions energy: -1260.123 where: short stacking energy: -497.289 Base-Backbone interact. energy: 3.314 local terms energy: -514.527915 where: bonds (distance) C4'-P energy: -90.311 bonds (distance) P-C4' energy: -89.136 flat angles C4'-P-C4' energy: -101.768 flat angles P-C4'-P energy: -72.453 tors. eta vs tors. theta energy: -160.860 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1708.772200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.772200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.104666 (E_RNA) where: Base-Base interactions energy: -1216.972 where: short stacking energy: -488.685 Base-Backbone interact. energy: -1.528 local terms energy: -492.604335 where: bonds (distance) C4'-P energy: -85.428 bonds (distance) P-C4' energy: -86.384 flat angles C4'-P-C4' energy: -104.695 flat angles P-C4'-P energy: -63.962 tors. eta vs tors. theta energy: -152.135 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1708.700172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.700172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.989170 (E_RNA) where: Base-Base interactions energy: -1236.646 where: short stacking energy: -485.173 Base-Backbone interact. energy: 0.477 local terms energy: -474.819899 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -77.361 flat angles C4'-P-C4' energy: -105.219 flat angles P-C4'-P energy: -73.157 tors. eta vs tors. theta energy: -154.418 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1660.143352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.143352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.008982 (E_RNA) where: Base-Base interactions energy: -1193.275 where: short stacking energy: -457.520 Base-Backbone interact. energy: -0.654 local terms energy: -468.080788 where: bonds (distance) C4'-P energy: -89.547 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -101.547 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -145.085 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1628.628705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.628705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.895344 (E_RNA) where: Base-Base interactions energy: -1161.910 where: short stacking energy: -436.271 Base-Backbone interact. energy: -1.210 local terms energy: -470.775072 where: bonds (distance) C4'-P energy: -73.443 bonds (distance) P-C4' energy: -84.585 flat angles C4'-P-C4' energy: -105.250 flat angles P-C4'-P energy: -67.076 tors. eta vs tors. theta energy: -140.421 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1967.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.775584 (E_RNA) where: Base-Base interactions energy: -1397.179 where: short stacking energy: -555.894 Base-Backbone interact. energy: 1.339 local terms energy: -572.935628 where: bonds (distance) C4'-P energy: -105.477 bonds (distance) P-C4' energy: -96.804 flat angles C4'-P-C4' energy: -118.217 flat angles P-C4'-P energy: -83.796 tors. eta vs tors. theta energy: -168.641 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1915.003801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.003801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.011928 (E_RNA) where: Base-Base interactions energy: -1355.533 where: short stacking energy: -560.686 Base-Backbone interact. energy: -1.208 local terms energy: -559.270748 where: bonds (distance) C4'-P energy: -98.263 bonds (distance) P-C4' energy: -83.019 flat angles C4'-P-C4' energy: -116.025 flat angles P-C4'-P energy: -82.866 tors. eta vs tors. theta energy: -179.098 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1907.744188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.744188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.167366 (E_RNA) where: Base-Base interactions energy: -1355.534 where: short stacking energy: -551.664 Base-Backbone interact. energy: -0.813 local terms energy: -552.820117 where: bonds (distance) C4'-P energy: -84.666 bonds (distance) P-C4' energy: -84.699 flat angles C4'-P-C4' energy: -116.535 flat angles P-C4'-P energy: -86.647 tors. eta vs tors. theta energy: -180.274 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1831.510049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.510049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.925718 (E_RNA) where: Base-Base interactions energy: -1307.917 where: short stacking energy: -510.973 Base-Backbone interact. energy: -0.232 local terms energy: -524.776493 where: bonds (distance) C4'-P energy: -93.155 bonds (distance) P-C4' energy: -91.440 flat angles C4'-P-C4' energy: -102.614 flat angles P-C4'-P energy: -75.790 tors. eta vs tors. theta energy: -161.778 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1842.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.350716 (E_RNA) where: Base-Base interactions energy: -1316.698 where: short stacking energy: -528.951 Base-Backbone interact. energy: -0.656 local terms energy: -525.996923 where: bonds (distance) C4'-P energy: -83.582 bonds (distance) P-C4' energy: -87.169 flat angles C4'-P-C4' energy: -110.695 flat angles P-C4'-P energy: -71.731 tors. eta vs tors. theta energy: -172.820 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1757.546871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.546871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.681394 (E_RNA) where: Base-Base interactions energy: -1277.645 where: short stacking energy: -506.105 Base-Backbone interact. energy: 3.626 local terms energy: -484.661567 where: bonds (distance) C4'-P energy: -89.823 bonds (distance) P-C4' energy: -63.690 flat angles C4'-P-C4' energy: -109.842 flat angles P-C4'-P energy: -72.172 tors. eta vs tors. theta energy: -149.134 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1723.463520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.463520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.877504 (E_RNA) where: Base-Base interactions energy: -1244.939 where: short stacking energy: -506.121 Base-Backbone interact. energy: 1.425 local terms energy: -481.362899 where: bonds (distance) C4'-P energy: -78.973 bonds (distance) P-C4' energy: -88.593 flat angles C4'-P-C4' energy: -98.024 flat angles P-C4'-P energy: -68.508 tors. eta vs tors. theta energy: -147.264 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1699.921101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.921101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.802085 (E_RNA) where: Base-Base interactions energy: -1227.004 where: short stacking energy: -479.304 Base-Backbone interact. energy: -0.794 local terms energy: -474.004074 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -100.430 flat angles P-C4'-P energy: -64.761 tors. eta vs tors. theta energy: -149.310 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1666.001627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.001627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.622434 (E_RNA) where: Base-Base interactions energy: -1201.250 where: short stacking energy: -470.171 Base-Backbone interact. energy: 0.854 local terms energy: -467.225929 where: bonds (distance) C4'-P energy: -73.634 bonds (distance) P-C4' energy: -84.274 flat angles C4'-P-C4' energy: -96.546 flat angles P-C4'-P energy: -67.054 tors. eta vs tors. theta energy: -145.718 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1612.353647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.353647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.596985 (E_RNA) where: Base-Base interactions energy: -1176.790 where: short stacking energy: -464.703 Base-Backbone interact. energy: -1.357 local terms energy: -439.450093 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -93.971 flat angles P-C4'-P energy: -61.574 tors. eta vs tors. theta energy: -142.233 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1964.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.717648 (E_RNA) where: Base-Base interactions energy: -1407.520 where: short stacking energy: -580.712 Base-Backbone interact. energy: 0.566 local terms energy: -558.762761 where: bonds (distance) C4'-P energy: -91.190 bonds (distance) P-C4' energy: -104.237 flat angles C4'-P-C4' energy: -111.326 flat angles P-C4'-P energy: -83.187 tors. eta vs tors. theta energy: -168.821 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1916.527719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.527719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.363871 (E_RNA) where: Base-Base interactions energy: -1338.548 where: short stacking energy: -552.026 Base-Backbone interact. energy: -1.098 local terms energy: -577.717840 where: bonds (distance) C4'-P energy: -92.845 bonds (distance) P-C4' energy: -107.419 flat angles C4'-P-C4' energy: -118.708 flat angles P-C4'-P energy: -84.850 tors. eta vs tors. theta energy: -173.896 Dist. restrs. and SS energy: 0.836 (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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1895.884901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.884901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.426854 (E_RNA) where: Base-Base interactions energy: -1345.285 where: short stacking energy: -547.599 Base-Backbone interact. energy: 0.275 local terms energy: -551.416428 where: bonds (distance) C4'-P energy: -92.736 bonds (distance) P-C4' energy: -89.146 flat angles C4'-P-C4' energy: -111.787 flat angles P-C4'-P energy: -85.554 tors. eta vs tors. theta energy: -172.194 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1859.525088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.525088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.023401 (E_RNA) where: Base-Base interactions energy: -1325.542 where: short stacking energy: -522.743 Base-Backbone interact. energy: -1.410 local terms energy: -534.072282 where: bonds (distance) C4'-P energy: -80.994 bonds (distance) P-C4' energy: -83.788 flat angles C4'-P-C4' energy: -115.754 flat angles P-C4'-P energy: -81.648 tors. eta vs tors. theta energy: -171.887 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1820.089663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.089663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.319169 (E_RNA) where: Base-Base interactions energy: -1313.021 where: short stacking energy: -526.978 Base-Backbone interact. energy: 1.307 local terms energy: -510.605067 where: bonds (distance) C4'-P energy: -78.172 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -104.934 flat angles P-C4'-P energy: -86.037 tors. eta vs tors. theta energy: -164.417 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1794.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.387870 (E_RNA) where: Base-Base interactions energy: -1307.811 where: short stacking energy: -515.448 Base-Backbone interact. energy: -1.236 local terms energy: -487.341507 where: bonds (distance) C4'-P energy: -80.795 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -103.926 flat angles P-C4'-P energy: -65.421 tors. eta vs tors. theta energy: -158.617 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1746.422148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.422148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.755140 (E_RNA) where: Base-Base interactions energy: -1243.193 where: short stacking energy: -497.913 Base-Backbone interact. energy: 1.027 local terms energy: -506.589307 where: bonds (distance) C4'-P energy: -84.291 bonds (distance) P-C4' energy: -80.769 flat angles C4'-P-C4' energy: -105.199 flat angles P-C4'-P energy: -80.528 tors. eta vs tors. theta energy: -155.802 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1711.416594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.416594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.821695 (E_RNA) where: Base-Base interactions energy: -1220.907 where: short stacking energy: -478.636 Base-Backbone interact. energy: -0.242 local terms energy: -491.672907 where: bonds (distance) C4'-P energy: -83.796 bonds (distance) P-C4' energy: -91.299 flat angles C4'-P-C4' energy: -104.286 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -151.099 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1671.356797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.356797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.379950 (E_RNA) where: Base-Base interactions energy: -1229.364 where: short stacking energy: -477.475 Base-Backbone interact. energy: 1.403 local terms energy: -444.419026 where: bonds (distance) C4'-P energy: -79.772 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -68.921 tors. eta vs tors. theta energy: -147.889 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1625.270382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.270382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.475112 (E_RNA) where: Base-Base interactions energy: -1165.546 where: short stacking energy: -438.926 Base-Backbone interact. energy: 1.595 local terms energy: -463.524321 where: bonds (distance) C4'-P energy: -86.868 bonds (distance) P-C4' energy: -83.015 flat angles C4'-P-C4' energy: -86.663 flat angles P-C4'-P energy: -68.581 tors. eta vs tors. theta energy: -138.397 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1952.042212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.042212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.161478 (E_RNA) where: Base-Base interactions energy: -1386.610 where: short stacking energy: -565.437 Base-Backbone interact. energy: -1.742 local terms energy: -564.809643 where: bonds (distance) C4'-P energy: -103.398 bonds (distance) P-C4' energy: -95.172 flat angles C4'-P-C4' energy: -112.438 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -174.833 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1930.111873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.111873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.766988 (E_RNA) where: Base-Base interactions energy: -1368.696 where: short stacking energy: -541.041 Base-Backbone interact. energy: -1.084 local terms energy: -560.987517 where: bonds (distance) C4'-P energy: -96.446 bonds (distance) P-C4' energy: -95.831 flat angles C4'-P-C4' energy: -115.699 flat angles P-C4'-P energy: -82.507 tors. eta vs tors. theta energy: -170.505 Dist. restrs. and SS energy: 0.655 (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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1883.427293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.427293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.269167 (E_RNA) where: Base-Base interactions energy: -1358.971 where: short stacking energy: -566.575 Base-Backbone interact. energy: -0.191 local terms energy: -525.106624 where: bonds (distance) C4'-P energy: -85.578 bonds (distance) P-C4' energy: -84.014 flat angles C4'-P-C4' energy: -102.387 flat angles P-C4'-P energy: -78.703 tors. eta vs tors. theta energy: -174.424 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1859.256448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.256448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.459512 (E_RNA) where: Base-Base interactions energy: -1314.157 where: short stacking energy: -531.544 Base-Backbone interact. energy: 0.816 local terms energy: -547.117617 where: bonds (distance) C4'-P energy: -96.955 bonds (distance) P-C4' energy: -94.547 flat angles C4'-P-C4' energy: -106.621 flat angles P-C4'-P energy: -78.960 tors. eta vs tors. theta energy: -170.035 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1807.634705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.634705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.469362 (E_RNA) where: Base-Base interactions energy: -1304.446 where: short stacking energy: -522.225 Base-Backbone interact. energy: -0.821 local terms energy: -504.201655 where: bonds (distance) C4'-P energy: -78.633 bonds (distance) P-C4' energy: -78.131 flat angles C4'-P-C4' energy: -106.275 flat angles P-C4'-P energy: -74.095 tors. eta vs tors. theta energy: -167.068 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1745.862040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.862040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.810621 (E_RNA) where: Base-Base interactions energy: -1248.736 where: short stacking energy: -497.224 Base-Backbone interact. energy: -0.716 local terms energy: -498.358631 where: bonds (distance) C4'-P energy: -85.953 bonds (distance) P-C4' energy: -92.448 flat angles C4'-P-C4' energy: -106.130 flat angles P-C4'-P energy: -67.526 tors. eta vs tors. theta energy: -146.301 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1728.732224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.732224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.750179 (E_RNA) where: Base-Base interactions energy: -1252.112 where: short stacking energy: -488.499 Base-Backbone interact. energy: -0.587 local terms energy: -478.050750 where: bonds (distance) C4'-P energy: -71.166 bonds (distance) P-C4' energy: -73.192 flat angles C4'-P-C4' energy: -114.777 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -150.880 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1712.526626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.526626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.582919 (E_RNA) where: Base-Base interactions energy: -1250.737 where: short stacking energy: -487.871 Base-Backbone interact. energy: -0.142 local terms energy: -463.703501 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -98.661 flat angles P-C4'-P energy: -61.619 tors. eta vs tors. theta energy: -154.999 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1646.121565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.121565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.166416 (E_RNA) where: Base-Base interactions energy: -1172.347 where: short stacking energy: -467.555 Base-Backbone interact. energy: 2.080 local terms energy: -477.899617 where: bonds (distance) C4'-P energy: -94.170 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -113.283 flat angles P-C4'-P energy: -68.615 tors. eta vs tors. theta energy: -143.607 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1620.983532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.983532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.750856 (E_RNA) where: Base-Base interactions energy: -1156.814 where: short stacking energy: -446.311 Base-Backbone interact. energy: -1.951 local terms energy: -463.986033 where: bonds (distance) C4'-P energy: -76.051 bonds (distance) P-C4' energy: -83.679 flat angles C4'-P-C4' energy: -98.228 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -140.695 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1954.059273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.059273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.948129 (E_RNA) where: Base-Base interactions energy: -1389.454 where: short stacking energy: -563.135 Base-Backbone interact. energy: 0.162 local terms energy: -565.655975 where: bonds (distance) C4'-P energy: -92.644 bonds (distance) P-C4' energy: -97.885 flat angles C4'-P-C4' energy: -116.069 flat angles P-C4'-P energy: -79.713 tors. eta vs tors. theta energy: -179.345 Dist. restrs. and SS energy: 0.889 (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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1932.490798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.490798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.575922 (E_RNA) where: Base-Base interactions energy: -1380.117 where: short stacking energy: -552.746 Base-Backbone interact. energy: -1.957 local terms energy: -551.501830 where: bonds (distance) C4'-P energy: -99.181 bonds (distance) P-C4' energy: -94.399 flat angles C4'-P-C4' energy: -118.478 flat angles P-C4'-P energy: -73.526 tors. eta vs tors. theta energy: -165.917 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1869.820012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.820012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.639810 (E_RNA) where: Base-Base interactions energy: -1333.727 where: short stacking energy: -544.946 Base-Backbone interact. energy: -1.022 local terms energy: -535.890697 where: bonds (distance) C4'-P energy: -72.182 bonds (distance) P-C4' energy: -101.307 flat angles C4'-P-C4' energy: -114.708 flat angles P-C4'-P energy: -77.694 tors. eta vs tors. theta energy: -170.000 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1856.194341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.194341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.171085 (E_RNA) where: Base-Base interactions energy: -1328.324 where: short stacking energy: -527.133 Base-Backbone interact. energy: 2.333 local terms energy: -531.179836 where: bonds (distance) C4'-P energy: -89.180 bonds (distance) P-C4' energy: -86.916 flat angles C4'-P-C4' energy: -109.016 flat angles P-C4'-P energy: -71.688 tors. eta vs tors. theta energy: -174.379 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1827.782979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.782979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.826987 (E_RNA) where: Base-Base interactions energy: -1297.805 where: short stacking energy: -520.825 Base-Backbone interact. energy: -0.551 local terms energy: -530.470951 where: bonds (distance) C4'-P energy: -97.905 bonds (distance) P-C4' energy: -89.667 flat angles C4'-P-C4' energy: -106.510 flat angles P-C4'-P energy: -71.976 tors. eta vs tors. theta energy: -164.413 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: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1755.406662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.406662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.238616 (E_RNA) where: Base-Base interactions energy: -1255.417 where: short stacking energy: -501.307 Base-Backbone interact. energy: -0.818 local terms energy: -501.003477 where: bonds (distance) C4'-P energy: -83.836 bonds (distance) P-C4' energy: -91.004 flat angles C4'-P-C4' energy: -102.605 flat angles P-C4'-P energy: -63.796 tors. eta vs tors. theta energy: -159.763 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1720.356274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.356274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.762040 (E_RNA) where: Base-Base interactions energy: -1240.955 where: short stacking energy: -484.631 Base-Backbone interact. energy: 0.823 local terms energy: -481.629916 where: bonds (distance) C4'-P energy: -81.964 bonds (distance) P-C4' energy: -85.399 flat angles C4'-P-C4' energy: -97.346 flat angles P-C4'-P energy: -67.992 tors. eta vs tors. theta energy: -148.929 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1723.422289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.422289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.882734 (E_RNA) where: Base-Base interactions energy: -1241.199 where: short stacking energy: -473.217 Base-Backbone interact. energy: -0.147 local terms energy: -482.537365 where: bonds (distance) C4'-P energy: -72.972 bonds (distance) P-C4' energy: -83.822 flat angles C4'-P-C4' energy: -103.507 flat angles P-C4'-P energy: -64.451 tors. eta vs tors. theta energy: -157.786 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1644.852528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.852528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.211825 (E_RNA) where: Base-Base interactions energy: -1196.976 where: short stacking energy: -459.729 Base-Backbone interact. energy: 0.035 local terms energy: -451.271292 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -94.694 flat angles P-C4'-P energy: -68.714 tors. eta vs tors. theta energy: -140.622 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1624.421611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.421611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.469263 (E_RNA) where: Base-Base interactions energy: -1180.275 where: short stacking energy: -454.030 Base-Backbone interact. energy: -0.692 local terms energy: -446.502697 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -95.753 flat angles P-C4'-P energy: -59.217 tors. eta vs tors. theta energy: -150.996 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1955.716666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.716666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.410720 (E_RNA) where: Base-Base interactions energy: -1401.086 where: short stacking energy: -559.040 Base-Backbone interact. energy: -0.958 local terms energy: -554.366223 where: bonds (distance) C4'-P energy: -103.342 bonds (distance) P-C4' energy: -90.973 flat angles C4'-P-C4' energy: -108.519 flat angles P-C4'-P energy: -79.474 tors. eta vs tors. theta energy: -172.058 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1913.154541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.154541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.101905 (E_RNA) where: Base-Base interactions energy: -1370.906 where: short stacking energy: -554.452 Base-Backbone interact. energy: -1.042 local terms energy: -542.154284 where: bonds (distance) C4'-P energy: -87.838 bonds (distance) P-C4' energy: -95.091 flat angles C4'-P-C4' energy: -107.911 flat angles P-C4'-P energy: -79.022 tors. eta vs tors. theta energy: -172.292 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1901.419060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.419060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.548237 (E_RNA) where: Base-Base interactions energy: -1353.260 where: short stacking energy: -549.396 Base-Backbone interact. energy: -0.230 local terms energy: -549.058151 where: bonds (distance) C4'-P energy: -86.095 bonds (distance) P-C4' energy: -93.807 flat angles C4'-P-C4' energy: -111.427 flat angles P-C4'-P energy: -80.979 tors. eta vs tors. theta energy: -176.750 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1861.572565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.572565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.406665 (E_RNA) where: Base-Base interactions energy: -1332.280 where: short stacking energy: -533.373 Base-Backbone interact. energy: 0.153 local terms energy: -530.279032 where: bonds (distance) C4'-P energy: -86.992 bonds (distance) P-C4' energy: -93.619 flat angles C4'-P-C4' energy: -102.356 flat angles P-C4'-P energy: -76.082 tors. eta vs tors. theta energy: -171.229 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1806.715255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.715255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.570465 (E_RNA) where: Base-Base interactions energy: -1302.744 where: short stacking energy: -527.773 Base-Backbone interact. energy: -0.832 local terms energy: -504.995149 where: bonds (distance) C4'-P energy: -89.794 bonds (distance) P-C4' energy: -83.695 flat angles C4'-P-C4' energy: -103.335 flat angles P-C4'-P energy: -69.207 tors. eta vs tors. theta energy: -158.964 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1748.365233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.365233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.521492 (E_RNA) where: Base-Base interactions energy: -1266.105 where: short stacking energy: -508.506 Base-Backbone interact. energy: -0.728 local terms energy: -482.688285 where: bonds (distance) C4'-P energy: -80.185 bonds (distance) P-C4' energy: -82.933 flat angles C4'-P-C4' energy: -104.506 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -163.482 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1750.125582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.125582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.683302 (E_RNA) where: Base-Base interactions energy: -1241.606 where: short stacking energy: -505.906 Base-Backbone interact. energy: 1.158 local terms energy: -511.235707 where: bonds (distance) C4'-P energy: -85.072 bonds (distance) P-C4' energy: -83.395 flat angles C4'-P-C4' energy: -116.318 flat angles P-C4'-P energy: -67.967 tors. eta vs tors. theta energy: -158.485 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1719.241202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.241202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.704467 (E_RNA) where: Base-Base interactions energy: -1243.670 where: short stacking energy: -494.257 Base-Backbone interact. energy: -0.766 local terms energy: -476.268011 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -80.412 flat angles C4'-P-C4' energy: -101.937 flat angles P-C4'-P energy: -71.810 tors. eta vs tors. theta energy: -153.417 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1648.889904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.889904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.461973 (E_RNA) where: Base-Base interactions energy: -1201.159 where: short stacking energy: -466.869 Base-Backbone interact. energy: 0.134 local terms energy: -449.437382 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -72.633 flat angles C4'-P-C4' energy: -96.265 flat angles P-C4'-P energy: -64.732 tors. eta vs tors. theta energy: -145.662 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1649.713749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.713749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.526741 (E_RNA) where: Base-Base interactions energy: -1208.914 where: short stacking energy: -467.155 Base-Backbone interact. energy: -1.341 local terms energy: -441.271945 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -61.542 tors. eta vs tors. theta energy: -140.858 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1964.039107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.039107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.908013 (E_RNA) where: Base-Base interactions energy: -1402.896 where: short stacking energy: -561.906 Base-Backbone interact. energy: -0.697 local terms energy: -561.314455 where: bonds (distance) C4'-P energy: -93.956 bonds (distance) P-C4' energy: -95.998 flat angles C4'-P-C4' energy: -113.632 flat angles P-C4'-P energy: -87.171 tors. eta vs tors. theta energy: -170.557 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1917.652192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.652192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.919750 (E_RNA) where: Base-Base interactions energy: -1364.748 where: short stacking energy: -572.967 Base-Backbone interact. energy: -1.273 local terms energy: -552.898267 where: bonds (distance) C4'-P energy: -96.040 bonds (distance) P-C4' energy: -89.213 flat angles C4'-P-C4' energy: -107.520 flat angles P-C4'-P energy: -85.697 tors. eta vs tors. theta energy: -174.429 Dist. restrs. and SS energy: 1.268 (S_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: 235 Temperature: 1.000000 Total energy: -1886.580725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.580725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.556502 (E_RNA) where: Base-Base interactions energy: -1330.314 where: short stacking energy: -534.529 Base-Backbone interact. energy: -0.529 local terms energy: -556.714083 where: bonds (distance) C4'-P energy: -100.940 bonds (distance) P-C4' energy: -91.403 flat angles C4'-P-C4' energy: -113.454 flat angles P-C4'-P energy: -82.794 tors. eta vs tors. theta energy: -168.124 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1838.709298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.709298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.075539 (E_RNA) where: Base-Base interactions energy: -1326.779 where: short stacking energy: -534.419 Base-Backbone interact. energy: -0.364 local terms energy: -512.932812 where: bonds (distance) C4'-P energy: -83.317 bonds (distance) P-C4' energy: -92.671 flat angles C4'-P-C4' energy: -97.250 flat angles P-C4'-P energy: -72.876 tors. eta vs tors. theta energy: -166.819 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1856.925006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.925006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.560115 (E_RNA) where: Base-Base interactions energy: -1349.143 where: short stacking energy: -546.782 Base-Backbone interact. energy: -0.923 local terms energy: -508.494790 where: bonds (distance) C4'-P energy: -85.710 bonds (distance) P-C4' energy: -81.836 flat angles C4'-P-C4' energy: -98.520 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -173.278 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1769.238120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.238120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.447799 (E_RNA) where: Base-Base interactions energy: -1283.809 where: short stacking energy: -525.127 Base-Backbone interact. energy: 2.551 local terms energy: -489.189368 where: bonds (distance) C4'-P energy: -84.079 bonds (distance) P-C4' energy: -76.179 flat angles C4'-P-C4' energy: -98.341 flat angles P-C4'-P energy: -69.272 tors. eta vs tors. theta energy: -161.319 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1746.257334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.257334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.446355 (E_RNA) where: Base-Base interactions energy: -1278.870 where: short stacking energy: -509.147 Base-Backbone interact. energy: 0.922 local terms energy: -470.499219 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -82.234 flat angles C4'-P-C4' energy: -97.172 flat angles P-C4'-P energy: -70.799 tors. eta vs tors. theta energy: -155.718 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1714.677135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.677135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.087701 (E_RNA) where: Base-Base interactions energy: -1241.844 where: short stacking energy: -478.115 Base-Backbone interact. energy: -0.430 local terms energy: -473.813232 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -76.871 flat angles C4'-P-C4' energy: -107.078 flat angles P-C4'-P energy: -73.444 tors. eta vs tors. theta energy: -151.916 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1668.523809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.523809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.037330 (E_RNA) where: Base-Base interactions energy: -1193.035 where: short stacking energy: -464.054 Base-Backbone interact. energy: 0.208 local terms energy: -477.211034 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -85.206 flat angles C4'-P-C4' energy: -97.877 flat angles P-C4'-P energy: -76.810 tors. eta vs tors. theta energy: -149.232 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1631.284949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.284949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.235218 (E_RNA) where: Base-Base interactions energy: -1199.975 where: short stacking energy: -487.776 Base-Backbone interact. energy: 2.213 local terms energy: -435.473047 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -76.026 flat angles C4'-P-C4' energy: -105.489 flat angles P-C4'-P energy: -55.289 tors. eta vs tors. theta energy: -145.136 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1959.345899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.345899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.257342 (E_RNA) where: Base-Base interactions energy: -1382.506 where: short stacking energy: -550.214 Base-Backbone interact. energy: 2.879 local terms energy: -580.630604 where: bonds (distance) C4'-P energy: -101.126 bonds (distance) P-C4' energy: -101.058 flat angles C4'-P-C4' energy: -116.778 flat angles P-C4'-P energy: -89.114 tors. eta vs tors. theta energy: -172.554 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1911.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.122390 (E_RNA) where: Base-Base interactions energy: -1351.330 where: short stacking energy: -531.489 Base-Backbone interact. energy: -1.581 local terms energy: -559.211396 where: bonds (distance) C4'-P energy: -105.061 bonds (distance) P-C4' energy: -91.541 flat angles C4'-P-C4' energy: -111.270 flat angles P-C4'-P energy: -79.498 tors. eta vs tors. theta energy: -171.841 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1873.992145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.992145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.128273 (E_RNA) where: Base-Base interactions energy: -1324.012 where: short stacking energy: -530.108 Base-Backbone interact. energy: -1.156 local terms energy: -549.961006 where: bonds (distance) C4'-P energy: -85.515 bonds (distance) P-C4' energy: -94.391 flat angles C4'-P-C4' energy: -120.360 flat angles P-C4'-P energy: -83.373 tors. eta vs tors. theta energy: -166.322 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1848.119065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.119065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.392454 (E_RNA) where: Base-Base interactions energy: -1326.777 where: short stacking energy: -545.069 Base-Backbone interact. energy: 3.296 local terms energy: -525.911429 where: bonds (distance) C4'-P energy: -98.457 bonds (distance) P-C4' energy: -87.976 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -69.917 tors. eta vs tors. theta energy: -168.564 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1844.149189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.149189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.299048 (E_RNA) where: Base-Base interactions energy: -1311.166 where: short stacking energy: -521.206 Base-Backbone interact. energy: 3.114 local terms energy: -537.246705 where: bonds (distance) C4'-P energy: -98.933 bonds (distance) P-C4' energy: -93.334 flat angles C4'-P-C4' energy: -102.478 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -167.876 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1797.876619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.876619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.131558 (E_RNA) where: Base-Base interactions energy: -1293.839 where: short stacking energy: -513.398 Base-Backbone interact. energy: -0.803 local terms energy: -504.489744 where: bonds (distance) C4'-P energy: -85.723 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -109.396 flat angles P-C4'-P energy: -74.071 tors. eta vs tors. theta energy: -159.699 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1736.326407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.326407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.088227 (E_RNA) where: Base-Base interactions energy: -1253.756 where: short stacking energy: -514.496 Base-Backbone interact. energy: 2.904 local terms energy: -488.235696 where: bonds (distance) C4'-P energy: -89.503 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -100.610 flat angles P-C4'-P energy: -67.779 tors. eta vs tors. theta energy: -159.468 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1716.979868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.979868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.698835 (E_RNA) where: Base-Base interactions energy: -1252.705 where: short stacking energy: -491.301 Base-Backbone interact. energy: 0.740 local terms energy: -466.734021 where: bonds (distance) C4'-P energy: -74.858 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -102.206 flat angles P-C4'-P energy: -74.048 tors. eta vs tors. theta energy: -144.866 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1657.096625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.096625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.500907 (E_RNA) where: Base-Base interactions energy: -1184.588 where: short stacking energy: -458.293 Base-Backbone interact. energy: 2.438 local terms energy: -477.351311 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -91.883 flat angles C4'-P-C4' energy: -95.421 flat angles P-C4'-P energy: -70.489 tors. eta vs tors. theta energy: -159.127 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1603.525427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.525427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.308567 (E_RNA) where: Base-Base interactions energy: -1158.127 where: short stacking energy: -472.556 Base-Backbone interact. energy: -2.278 local terms energy: -445.904474 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -76.840 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -143.952 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1958.328564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.328564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.295343 (E_RNA) where: Base-Base interactions energy: -1401.293 where: short stacking energy: -569.107 Base-Backbone interact. energy: -1.376 local terms energy: -556.626711 where: bonds (distance) C4'-P energy: -93.808 bonds (distance) P-C4' energy: -90.289 flat angles C4'-P-C4' energy: -115.923 flat angles P-C4'-P energy: -84.466 tors. eta vs tors. theta energy: -172.140 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1907.758534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.758534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.551624 (E_RNA) where: Base-Base interactions energy: -1359.972 where: short stacking energy: -547.332 Base-Backbone interact. energy: -2.273 local terms energy: -546.306919 where: bonds (distance) C4'-P energy: -87.548 bonds (distance) P-C4' energy: -87.952 flat angles C4'-P-C4' energy: -118.996 flat angles P-C4'-P energy: -81.089 tors. eta vs tors. theta energy: -170.723 Dist. restrs. and SS energy: 0.793 (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: 237 Temperature: 1.000000 Total energy: -1895.686607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.686607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.054783 (E_RNA) where: Base-Base interactions energy: -1362.152 where: short stacking energy: -551.126 Base-Backbone interact. energy: -1.107 local terms energy: -533.795027 where: bonds (distance) C4'-P energy: -88.671 bonds (distance) P-C4' energy: -93.913 flat angles C4'-P-C4' energy: -109.810 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -167.660 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1884.769983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.769983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.551948 (E_RNA) where: Base-Base interactions energy: -1350.173 where: short stacking energy: -553.258 Base-Backbone interact. energy: 0.966 local terms energy: -536.344495 where: bonds (distance) C4'-P energy: -82.044 bonds (distance) P-C4' energy: -89.149 flat angles C4'-P-C4' energy: -108.804 flat angles P-C4'-P energy: -76.214 tors. eta vs tors. theta energy: -180.133 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1837.218041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.218041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.527167 (E_RNA) where: Base-Base interactions energy: -1303.056 where: short stacking energy: -537.112 Base-Backbone interact. energy: -0.105 local terms energy: -535.366612 where: bonds (distance) C4'-P energy: -88.230 bonds (distance) P-C4' energy: -94.860 flat angles C4'-P-C4' energy: -111.492 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -167.716 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1763.265111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.265111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.462697 (E_RNA) where: Base-Base interactions energy: -1256.939 where: short stacking energy: -510.740 Base-Backbone interact. energy: -0.464 local terms energy: -507.059140 where: bonds (distance) C4'-P energy: -76.454 bonds (distance) P-C4' energy: -95.521 flat angles C4'-P-C4' energy: -102.987 flat angles P-C4'-P energy: -70.747 tors. eta vs tors. theta energy: -161.350 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1780.435898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.435898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.565697 (E_RNA) where: Base-Base interactions energy: -1281.285 where: short stacking energy: -518.342 Base-Backbone interact. energy: 2.887 local terms energy: -503.168287 where: bonds (distance) C4'-P energy: -73.299 bonds (distance) P-C4' energy: -89.200 flat angles C4'-P-C4' energy: -105.331 flat angles P-C4'-P energy: -73.876 tors. eta vs tors. theta energy: -161.462 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1716.115131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.115131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.929439 (E_RNA) where: Base-Base interactions energy: -1231.419 where: short stacking energy: -477.371 Base-Backbone interact. energy: -0.828 local terms energy: -485.682567 where: bonds (distance) C4'-P energy: -71.564 bonds (distance) P-C4' energy: -77.485 flat angles C4'-P-C4' energy: -107.372 flat angles P-C4'-P energy: -79.322 tors. eta vs tors. theta energy: -149.939 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1686.642629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.642629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.185285 (E_RNA) where: Base-Base interactions energy: -1221.788 where: short stacking energy: -486.633 Base-Backbone interact. energy: -0.006 local terms energy: -467.391380 where: bonds (distance) C4'-P energy: -71.166 bonds (distance) P-C4' energy: -91.261 flat angles C4'-P-C4' energy: -88.668 flat angles P-C4'-P energy: -62.980 tors. eta vs tors. theta energy: -153.317 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1615.541781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.541781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.743193 (E_RNA) where: Base-Base interactions energy: -1200.322 where: short stacking energy: -457.786 Base-Backbone interact. energy: -0.512 local terms energy: -416.909219 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -72.323 flat angles C4'-P-C4' energy: -92.222 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -143.027 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1974.194578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.194578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.314956 (E_RNA) where: Base-Base interactions energy: -1414.048 where: short stacking energy: -570.126 Base-Backbone interact. energy: 1.440 local terms energy: -562.707603 where: bonds (distance) C4'-P energy: -95.764 bonds (distance) P-C4' energy: -95.682 flat angles C4'-P-C4' energy: -109.897 flat angles P-C4'-P energy: -82.804 tors. eta vs tors. theta energy: -178.562 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1920.572918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.572918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.280289 (E_RNA) where: Base-Base interactions energy: -1387.816 where: short stacking energy: -567.348 Base-Backbone interact. energy: 0.541 local terms energy: -534.004876 where: bonds (distance) C4'-P energy: -92.005 bonds (distance) P-C4' energy: -84.502 flat angles C4'-P-C4' energy: -111.932 flat angles P-C4'-P energy: -75.011 tors. eta vs tors. theta energy: -170.555 Dist. restrs. and SS energy: 0.707 (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: 238 Temperature: 1.000000 Total energy: -1895.327978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.327978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.571196 (E_RNA) where: Base-Base interactions energy: -1336.630 where: short stacking energy: -552.836 Base-Backbone interact. energy: -1.142 local terms energy: -558.799485 where: bonds (distance) C4'-P energy: -100.691 bonds (distance) P-C4' energy: -93.124 flat angles C4'-P-C4' energy: -117.579 flat angles P-C4'-P energy: -77.728 tors. eta vs tors. theta energy: -169.677 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1869.794862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.794862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.384843 (E_RNA) where: Base-Base interactions energy: -1331.444 where: short stacking energy: -531.559 Base-Backbone interact. energy: -0.781 local terms energy: -538.160240 where: bonds (distance) C4'-P energy: -85.203 bonds (distance) P-C4' energy: -92.643 flat angles C4'-P-C4' energy: -115.800 flat angles P-C4'-P energy: -65.792 tors. eta vs tors. theta energy: -178.722 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1799.806022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.806022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.240999 (E_RNA) where: Base-Base interactions energy: -1306.987 where: short stacking energy: -539.629 Base-Backbone interact. energy: 0.024 local terms energy: -494.278008 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -83.689 flat angles C4'-P-C4' energy: -109.497 flat angles P-C4'-P energy: -66.971 tors. eta vs tors. theta energy: -165.366 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1750.361527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.361527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.672373 (E_RNA) where: Base-Base interactions energy: -1245.294 where: short stacking energy: -521.108 Base-Backbone interact. energy: 1.846 local terms energy: -509.224499 where: bonds (distance) C4'-P energy: -89.197 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -105.307 flat angles P-C4'-P energy: -71.839 tors. eta vs tors. theta energy: -171.664 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1726.760539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.760539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.659376 (E_RNA) where: Base-Base interactions energy: -1243.017 where: short stacking energy: -496.163 Base-Backbone interact. energy: -0.221 local terms energy: -485.420922 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -69.443 flat angles C4'-P-C4' energy: -106.849 flat angles P-C4'-P energy: -67.675 tors. eta vs tors. theta energy: -157.465 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1708.942617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.942617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.154088 (E_RNA) where: Base-Base interactions energy: -1248.184 where: short stacking energy: -496.812 Base-Backbone interact. energy: 0.559 local terms energy: -463.528842 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -82.325 flat angles C4'-P-C4' energy: -97.118 flat angles P-C4'-P energy: -62.756 tors. eta vs tors. theta energy: -153.104 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1691.443619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.443619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.793666 (E_RNA) where: Base-Base interactions energy: -1238.984 where: short stacking energy: -485.977 Base-Backbone interact. energy: 1.146 local terms energy: -455.955694 where: bonds (distance) C4'-P energy: -68.296 bonds (distance) P-C4' energy: -78.696 flat angles C4'-P-C4' energy: -97.380 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -154.753 Dist. restrs. and SS energy: 2.350 (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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1601.959059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.959059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.303412 (E_RNA) where: Base-Base interactions energy: -1164.592 where: short stacking energy: -465.054 Base-Backbone interact. energy: -1.113 local terms energy: -439.598679 where: bonds (distance) C4'-P energy: -71.622 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -105.880 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -149.665 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1968.392295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.392295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.339964 (E_RNA) where: Base-Base interactions energy: -1399.185 where: short stacking energy: -559.631 Base-Backbone interact. energy: 0.640 local terms energy: -570.794684 where: bonds (distance) C4'-P energy: -107.056 bonds (distance) P-C4' energy: -100.366 flat angles C4'-P-C4' energy: -117.482 flat angles P-C4'-P energy: -76.396 tors. eta vs tors. theta energy: -169.494 Dist. restrs. and SS energy: 0.948 (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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1934.960506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.960506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.464275 (E_RNA) where: Base-Base interactions energy: -1396.449 where: short stacking energy: -572.710 Base-Backbone interact. energy: 0.573 local terms energy: -539.588012 where: bonds (distance) C4'-P energy: -87.083 bonds (distance) P-C4' energy: -95.905 flat angles C4'-P-C4' energy: -109.452 flat angles P-C4'-P energy: -73.600 tors. eta vs tors. theta energy: -173.549 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1895.631747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.631747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.551658 (E_RNA) where: Base-Base interactions energy: -1353.933 where: short stacking energy: -533.555 Base-Backbone interact. energy: -2.176 local terms energy: -540.443313 where: bonds (distance) C4'-P energy: -96.690 bonds (distance) P-C4' energy: -77.520 flat angles C4'-P-C4' energy: -110.560 flat angles P-C4'-P energy: -83.882 tors. eta vs tors. theta energy: -171.792 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1849.840620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.840620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.695663 (E_RNA) where: Base-Base interactions energy: -1314.897 where: short stacking energy: -546.030 Base-Backbone interact. energy: -1.715 local terms energy: -535.083020 where: bonds (distance) C4'-P energy: -91.653 bonds (distance) P-C4' energy: -96.508 flat angles C4'-P-C4' energy: -115.112 flat angles P-C4'-P energy: -64.368 tors. eta vs tors. theta energy: -167.443 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1816.802709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.802709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.719602 (E_RNA) where: Base-Base interactions energy: -1305.289 where: short stacking energy: -525.803 Base-Backbone interact. energy: -0.175 local terms energy: -513.256464 where: bonds (distance) C4'-P energy: -77.496 bonds (distance) P-C4' energy: -82.438 flat angles C4'-P-C4' energy: -113.659 flat angles P-C4'-P energy: -73.109 tors. eta vs tors. theta energy: -166.555 Dist. restrs. and SS energy: 1.917 (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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1751.175794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.175794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.414171 (E_RNA) where: Base-Base interactions energy: -1285.714 where: short stacking energy: -528.497 Base-Backbone interact. energy: 0.348 local terms energy: -468.047807 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -71.053 flat angles C4'-P-C4' energy: -102.686 flat angles P-C4'-P energy: -71.066 tors. eta vs tors. theta energy: -155.685 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1711.598473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.598473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.789306 (E_RNA) where: Base-Base interactions energy: -1242.418 where: short stacking energy: -497.060 Base-Backbone interact. energy: -0.264 local terms energy: -470.107310 where: bonds (distance) C4'-P energy: -80.230 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -100.151 flat angles P-C4'-P energy: -59.691 tors. eta vs tors. theta energy: -158.926 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1712.222037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.222037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.600857 (E_RNA) where: Base-Base interactions energy: -1233.344 where: short stacking energy: -486.436 Base-Backbone interact. energy: 1.734 local terms energy: -482.990831 where: bonds (distance) C4'-P energy: -86.442 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -104.253 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -164.785 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1689.737867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.737867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.869291 (E_RNA) where: Base-Base interactions energy: -1228.245 where: short stacking energy: -480.342 Base-Backbone interact. energy: -0.510 local terms energy: -463.115043 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -84.701 flat angles C4'-P-C4' energy: -101.011 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -148.922 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1612.788110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.788110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.734138 (E_RNA) where: Base-Base interactions energy: -1163.159 where: short stacking energy: -449.759 Base-Backbone interact. energy: 0.586 local terms energy: -453.160802 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -82.337 flat angles C4'-P-C4' energy: -95.433 flat angles P-C4'-P energy: -63.050 tors. eta vs tors. theta energy: -145.795 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1958.568974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.568974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.471670 (E_RNA) where: Base-Base interactions energy: -1397.785 where: short stacking energy: -549.234 Base-Backbone interact. energy: 2.767 local terms energy: -564.453835 where: bonds (distance) C4'-P energy: -100.533 bonds (distance) P-C4' energy: -98.343 flat angles C4'-P-C4' energy: -112.727 flat angles P-C4'-P energy: -83.859 tors. eta vs tors. theta energy: -168.993 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1914.077216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.077216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.631541 (E_RNA) where: Base-Base interactions energy: -1343.648 where: short stacking energy: -544.330 Base-Backbone interact. energy: -0.759 local terms energy: -570.224368 where: bonds (distance) C4'-P energy: -98.436 bonds (distance) P-C4' energy: -97.150 flat angles C4'-P-C4' energy: -116.692 flat angles P-C4'-P energy: -85.287 tors. eta vs tors. theta energy: -172.659 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1898.596056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.428088 (E_RNA) where: Base-Base interactions energy: -1339.757 where: short stacking energy: -555.406 Base-Backbone interact. energy: -0.616 local terms energy: -559.054726 where: bonds (distance) C4'-P energy: -100.454 bonds (distance) P-C4' energy: -86.946 flat angles C4'-P-C4' energy: -116.590 flat angles P-C4'-P energy: -85.052 tors. eta vs tors. theta energy: -170.013 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1843.179992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.179992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.355566 (E_RNA) where: Base-Base interactions energy: -1314.212 where: short stacking energy: -527.368 Base-Backbone interact. energy: -1.998 local terms energy: -528.145635 where: bonds (distance) C4'-P energy: -94.768 bonds (distance) P-C4' energy: -88.091 flat angles C4'-P-C4' energy: -101.701 flat angles P-C4'-P energy: -76.154 tors. eta vs tors. theta energy: -167.432 Dist. restrs. and SS energy: 1.176 (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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1828.940309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.940309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.075392 (E_RNA) where: Base-Base interactions energy: -1300.575 where: short stacking energy: -517.211 Base-Backbone interact. energy: -0.534 local terms energy: -528.966536 where: bonds (distance) C4'-P energy: -91.292 bonds (distance) P-C4' energy: -87.711 flat angles C4'-P-C4' energy: -107.332 flat angles P-C4'-P energy: -76.136 tors. eta vs tors. theta energy: -166.496 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1756.355187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.355187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.426739 (E_RNA) where: Base-Base interactions energy: -1259.428 where: short stacking energy: -493.019 Base-Backbone interact. energy: 2.432 local terms energy: -500.431026 where: bonds (distance) C4'-P energy: -91.133 bonds (distance) P-C4' energy: -86.428 flat angles C4'-P-C4' energy: -101.011 flat angles P-C4'-P energy: -62.819 tors. eta vs tors. theta energy: -159.039 Dist. restrs. and SS energy: 1.072 (S_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: 240 Temperature: 1.200000 Total energy: -1783.445396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.445396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.238836 (E_RNA) where: Base-Base interactions energy: -1267.075 where: short stacking energy: -488.810 Base-Backbone interact. energy: -1.403 local terms energy: -515.761344 where: bonds (distance) C4'-P energy: -90.629 bonds (distance) P-C4' energy: -91.631 flat angles C4'-P-C4' energy: -105.233 flat angles P-C4'-P energy: -73.961 tors. eta vs tors. theta energy: -154.307 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1706.336892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.336892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.979651 (E_RNA) where: Base-Base interactions energy: -1254.372 where: short stacking energy: -493.475 Base-Backbone interact. energy: -0.938 local terms energy: -452.669701 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -99.566 flat angles P-C4'-P energy: -57.640 tors. eta vs tors. theta energy: -154.256 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1675.046786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.046786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.005917 (E_RNA) where: Base-Base interactions energy: -1220.134 where: short stacking energy: -476.229 Base-Backbone interact. energy: -0.105 local terms energy: -456.766780 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -84.779 flat angles C4'-P-C4' energy: -94.703 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -142.666 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1614.199686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.199686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.542379 (E_RNA) where: Base-Base interactions energy: -1180.722 where: short stacking energy: -449.794 Base-Backbone interact. energy: 0.539 local terms energy: -435.359216 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -76.379 flat angles C4'-P-C4' energy: -96.153 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -140.156 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1954.883810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.883810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.960110 (E_RNA) where: Base-Base interactions energy: -1374.175 where: short stacking energy: -540.470 Base-Backbone interact. energy: -1.406 local terms energy: -580.379130 where: bonds (distance) C4'-P energy: -98.669 bonds (distance) P-C4' energy: -99.797 flat angles C4'-P-C4' energy: -121.700 flat angles P-C4'-P energy: -88.773 tors. eta vs tors. theta energy: -171.440 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1915.757619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.757619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.167071 (E_RNA) where: Base-Base interactions energy: -1366.960 where: short stacking energy: -554.179 Base-Backbone interact. energy: 2.990 local terms energy: -553.197218 where: bonds (distance) C4'-P energy: -82.444 bonds (distance) P-C4' energy: -98.513 flat angles C4'-P-C4' energy: -107.965 flat angles P-C4'-P energy: -90.025 tors. eta vs tors. theta energy: -174.250 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1885.319789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.319789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.607214 (E_RNA) where: Base-Base interactions energy: -1347.675 where: short stacking energy: -543.229 Base-Backbone interact. energy: -0.467 local terms energy: -538.465008 where: bonds (distance) C4'-P energy: -89.547 bonds (distance) P-C4' energy: -87.387 flat angles C4'-P-C4' energy: -111.996 flat angles P-C4'-P energy: -83.691 tors. eta vs tors. theta energy: -165.843 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1866.841419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.841419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.401359 (E_RNA) where: Base-Base interactions energy: -1334.492 where: short stacking energy: -544.261 Base-Backbone interact. energy: -0.514 local terms energy: -533.395809 where: bonds (distance) C4'-P energy: -86.011 bonds (distance) P-C4' energy: -85.250 flat angles C4'-P-C4' energy: -106.778 flat angles P-C4'-P energy: -84.972 tors. eta vs tors. theta energy: -170.385 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1831.483224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.483224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.793277 (E_RNA) where: Base-Base interactions energy: -1311.628 where: short stacking energy: -520.423 Base-Backbone interact. energy: -0.310 local terms energy: -520.855712 where: bonds (distance) C4'-P energy: -79.532 bonds (distance) P-C4' energy: -106.098 flat angles C4'-P-C4' energy: -112.403 flat angles P-C4'-P energy: -71.259 tors. eta vs tors. theta energy: -151.565 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1732.511768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.511768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.974023 (E_RNA) where: Base-Base interactions energy: -1243.439 where: short stacking energy: -487.677 Base-Backbone interact. energy: -1.613 local terms energy: -489.921733 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -94.107 flat angles C4'-P-C4' energy: -102.155 flat angles P-C4'-P energy: -70.969 tors. eta vs tors. theta energy: -147.244 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1754.032627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.032627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.676762 (E_RNA) where: Base-Base interactions energy: -1263.773 where: short stacking energy: -500.015 Base-Backbone interact. energy: -0.659 local terms energy: -491.245326 where: bonds (distance) C4'-P energy: -78.731 bonds (distance) P-C4' energy: -80.863 flat angles C4'-P-C4' energy: -102.327 flat angles P-C4'-P energy: -75.009 tors. eta vs tors. theta energy: -154.315 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1683.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.858351 (E_RNA) where: Base-Base interactions energy: -1211.226 where: short stacking energy: -479.765 Base-Backbone interact. energy: -0.259 local terms energy: -473.372734 where: bonds (distance) C4'-P energy: -77.366 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -108.455 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -144.690 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1676.608892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.608892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.032091 (E_RNA) where: Base-Base interactions energy: -1203.357 where: short stacking energy: -472.403 Base-Backbone interact. energy: -0.273 local terms energy: -475.402389 where: bonds (distance) C4'-P energy: -87.847 bonds (distance) P-C4' energy: -77.170 flat angles C4'-P-C4' energy: -103.419 flat angles P-C4'-P energy: -62.003 tors. eta vs tors. theta energy: -144.962 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1633.681956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.681956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.613395 (E_RNA) where: Base-Base interactions energy: -1180.820 where: short stacking energy: -461.251 Base-Backbone interact. energy: -0.980 local terms energy: -453.813417 where: bonds (distance) C4'-P energy: -75.754 bonds (distance) P-C4' energy: -75.876 flat angles C4'-P-C4' energy: -91.755 flat angles P-C4'-P energy: -72.020 tors. eta vs tors. theta energy: -138.409 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1968.258447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.258447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.300805 (E_RNA) where: Base-Base interactions energy: -1384.632 where: short stacking energy: -549.526 Base-Backbone interact. energy: -1.694 local terms energy: -582.974759 where: bonds (distance) C4'-P energy: -97.223 bonds (distance) P-C4' energy: -99.741 flat angles C4'-P-C4' energy: -117.188 flat angles P-C4'-P energy: -92.484 tors. eta vs tors. theta energy: -176.340 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1905.192798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.192798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.084071 (E_RNA) where: Base-Base interactions energy: -1340.044 where: short stacking energy: -539.485 Base-Backbone interact. energy: -0.588 local terms energy: -565.452597 where: bonds (distance) C4'-P energy: -102.392 bonds (distance) P-C4' energy: -97.658 flat angles C4'-P-C4' energy: -117.349 flat angles P-C4'-P energy: -73.519 tors. eta vs tors. theta energy: -174.534 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1899.437596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.437596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.591275 (E_RNA) where: Base-Base interactions energy: -1365.797 where: short stacking energy: -560.103 Base-Backbone interact. energy: -1.001 local terms energy: -533.792540 where: bonds (distance) C4'-P energy: -92.930 bonds (distance) P-C4' energy: -83.224 flat angles C4'-P-C4' energy: -115.561 flat angles P-C4'-P energy: -67.858 tors. eta vs tors. theta energy: -174.219 Dist. restrs. and SS energy: 1.154 (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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1837.772687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.772687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.585534 (E_RNA) where: Base-Base interactions energy: -1326.187 where: short stacking energy: -524.354 Base-Backbone interact. energy: 1.141 local terms energy: -513.540084 where: bonds (distance) C4'-P energy: -90.356 bonds (distance) P-C4' energy: -91.579 flat angles C4'-P-C4' energy: -100.576 flat angles P-C4'-P energy: -66.913 tors. eta vs tors. theta energy: -164.116 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1803.773362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.773362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.750235 (E_RNA) where: Base-Base interactions energy: -1292.302 where: short stacking energy: -511.659 Base-Backbone interact. energy: 0.523 local terms energy: -512.971684 where: bonds (distance) C4'-P energy: -78.300 bonds (distance) P-C4' energy: -99.534 flat angles C4'-P-C4' energy: -108.139 flat angles P-C4'-P energy: -71.999 tors. eta vs tors. theta energy: -155.000 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1744.046332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.046332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.665564 (E_RNA) where: Base-Base interactions energy: -1258.249 where: short stacking energy: -496.063 Base-Backbone interact. energy: -0.738 local terms energy: -485.679004 where: bonds (distance) C4'-P energy: -89.916 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -102.901 flat angles P-C4'-P energy: -67.409 tors. eta vs tors. theta energy: -155.158 Dist. restrs. and SS energy: 0.619 (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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1730.188660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.188660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.141541 (E_RNA) where: Base-Base interactions energy: -1239.203 where: short stacking energy: -486.542 Base-Backbone interact. energy: 1.435 local terms energy: -494.373384 where: bonds (distance) C4'-P energy: -92.812 bonds (distance) P-C4' energy: -82.615 flat angles C4'-P-C4' energy: -106.235 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -152.633 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1734.269959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.269959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.560980 (E_RNA) where: Base-Base interactions energy: -1253.165 where: short stacking energy: -499.369 Base-Backbone interact. energy: -0.342 local terms energy: -482.054029 where: bonds (distance) C4'-P energy: -81.021 bonds (distance) P-C4' energy: -76.600 flat angles C4'-P-C4' energy: -107.457 flat angles P-C4'-P energy: -63.408 tors. eta vs tors. theta energy: -153.568 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1651.990692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.990692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.488265 (E_RNA) where: Base-Base interactions energy: -1199.163 where: short stacking energy: -469.787 Base-Backbone interact. energy: 2.287 local terms energy: -456.611997 where: bonds (distance) C4'-P energy: -77.036 bonds (distance) P-C4' energy: -86.007 flat angles C4'-P-C4' energy: -95.544 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -139.876 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1616.850559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.850559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.298857 (E_RNA) where: Base-Base interactions energy: -1185.501 where: short stacking energy: -446.684 Base-Backbone interact. energy: 3.671 local terms energy: -436.468771 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -91.830 flat angles P-C4'-P energy: -68.399 tors. eta vs tors. theta energy: -132.494 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1957.054143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.054143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.636497 (E_RNA) where: Base-Base interactions energy: -1404.509 where: short stacking energy: -563.240 Base-Backbone interact. energy: -0.679 local terms energy: -552.448340 where: bonds (distance) C4'-P energy: -96.632 bonds (distance) P-C4' energy: -92.437 flat angles C4'-P-C4' energy: -114.198 flat angles P-C4'-P energy: -75.394 tors. eta vs tors. theta energy: -173.788 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1920.089207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.089207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.176143 (E_RNA) where: Base-Base interactions energy: -1362.653 where: short stacking energy: -570.739 Base-Backbone interact. energy: -0.922 local terms energy: -557.601076 where: bonds (distance) C4'-P energy: -81.634 bonds (distance) P-C4' energy: -97.256 flat angles C4'-P-C4' energy: -112.714 flat angles P-C4'-P energy: -87.750 tors. eta vs tors. theta energy: -178.247 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1888.090932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.090932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.214231 (E_RNA) where: Base-Base interactions energy: -1353.391 where: short stacking energy: -546.572 Base-Backbone interact. energy: 1.479 local terms energy: -537.301895 where: bonds (distance) C4'-P energy: -84.988 bonds (distance) P-C4' energy: -89.753 flat angles C4'-P-C4' energy: -114.075 flat angles P-C4'-P energy: -71.970 tors. eta vs tors. theta energy: -176.516 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1865.245900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.245900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.050230 (E_RNA) where: Base-Base interactions energy: -1339.510 where: short stacking energy: -540.775 Base-Backbone interact. energy: -0.935 local terms energy: -526.605923 where: bonds (distance) C4'-P energy: -94.782 bonds (distance) P-C4' energy: -82.035 flat angles C4'-P-C4' energy: -109.849 flat angles P-C4'-P energy: -76.121 tors. eta vs tors. theta energy: -163.819 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1825.952390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.952390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.844530 (E_RNA) where: Base-Base interactions energy: -1298.471 where: short stacking energy: -526.077 Base-Backbone interact. energy: -0.208 local terms energy: -528.164749 where: bonds (distance) C4'-P energy: -87.874 bonds (distance) P-C4' energy: -96.649 flat angles C4'-P-C4' energy: -100.552 flat angles P-C4'-P energy: -75.535 tors. eta vs tors. theta energy: -167.555 Dist. restrs. and SS energy: 0.892 (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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1770.552318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.552318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.649221 (E_RNA) where: Base-Base interactions energy: -1282.636 where: short stacking energy: -515.978 Base-Backbone interact. energy: 0.642 local terms energy: -489.654806 where: bonds (distance) C4'-P energy: -91.666 bonds (distance) P-C4' energy: -82.999 flat angles C4'-P-C4' energy: -93.828 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -151.278 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1743.716298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.716298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.208394 (E_RNA) where: Base-Base interactions energy: -1255.023 where: short stacking energy: -487.041 Base-Backbone interact. energy: 0.255 local terms energy: -490.440840 where: bonds (distance) C4'-P energy: -89.489 bonds (distance) P-C4' energy: -77.654 flat angles C4'-P-C4' energy: -95.466 flat angles P-C4'-P energy: -81.188 tors. eta vs tors. theta energy: -146.644 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1725.950948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.950948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.918779 (E_RNA) where: Base-Base interactions energy: -1240.188 where: short stacking energy: -488.982 Base-Backbone interact. energy: -0.783 local terms energy: -486.947624 where: bonds (distance) C4'-P energy: -67.792 bonds (distance) P-C4' energy: -84.587 flat angles C4'-P-C4' energy: -94.894 flat angles P-C4'-P energy: -81.177 tors. eta vs tors. theta energy: -158.498 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1680.122672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.122672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.104385 (E_RNA) where: Base-Base interactions energy: -1208.670 where: short stacking energy: -467.234 Base-Backbone interact. energy: 0.206 local terms energy: -472.639549 where: bonds (distance) C4'-P energy: -72.176 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -109.540 flat angles P-C4'-P energy: -74.378 tors. eta vs tors. theta energy: -146.283 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1662.187278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.187278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.152242 (E_RNA) where: Base-Base interactions energy: -1223.991 where: short stacking energy: -484.757 Base-Backbone interact. energy: 2.056 local terms energy: -442.216936 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -95.439 flat angles P-C4'-P energy: -62.529 tors. eta vs tors. theta energy: -152.320 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1976.483144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.483144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.692675 (E_RNA) where: Base-Base interactions energy: -1420.429 where: short stacking energy: -572.625 Base-Backbone interact. energy: 1.010 local terms energy: -558.274093 where: bonds (distance) C4'-P energy: -90.785 bonds (distance) P-C4' energy: -103.607 flat angles C4'-P-C4' energy: -105.066 flat angles P-C4'-P energy: -78.057 tors. eta vs tors. theta energy: -180.759 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1915.090945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.090945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.663394 (E_RNA) where: Base-Base interactions energy: -1370.026 where: short stacking energy: -551.253 Base-Backbone interact. energy: -0.383 local terms energy: -545.254953 where: bonds (distance) C4'-P energy: -90.031 bonds (distance) P-C4' energy: -88.118 flat angles C4'-P-C4' energy: -113.727 flat angles P-C4'-P energy: -83.304 tors. eta vs tors. theta energy: -170.074 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1907.088232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.088232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.826523 (E_RNA) where: Base-Base interactions energy: -1365.334 where: short stacking energy: -559.308 Base-Backbone interact. energy: -0.355 local terms energy: -542.137635 where: bonds (distance) C4'-P energy: -94.034 bonds (distance) P-C4' energy: -88.674 flat angles C4'-P-C4' energy: -111.247 flat angles P-C4'-P energy: -76.205 tors. eta vs tors. theta energy: -171.977 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1837.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.885501 (E_RNA) where: Base-Base interactions energy: -1312.982 where: short stacking energy: -521.171 Base-Backbone interact. energy: -0.994 local terms energy: -524.909938 where: bonds (distance) C4'-P energy: -86.451 bonds (distance) P-C4' energy: -85.759 flat angles C4'-P-C4' energy: -107.226 flat angles P-C4'-P energy: -79.605 tors. eta vs tors. theta energy: -165.869 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1811.747211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.747211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.734274 (E_RNA) where: Base-Base interactions energy: -1302.631 where: short stacking energy: -530.433 Base-Backbone interact. energy: -0.612 local terms energy: -510.491239 where: bonds (distance) C4'-P energy: -86.836 bonds (distance) P-C4' energy: -87.610 flat angles C4'-P-C4' energy: -101.060 flat angles P-C4'-P energy: -67.512 tors. eta vs tors. theta energy: -167.474 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: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1764.483286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.483286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.846406 (E_RNA) where: Base-Base interactions energy: -1264.133 where: short stacking energy: -513.469 Base-Backbone interact. energy: -1.449 local terms energy: -500.263698 where: bonds (distance) C4'-P energy: -79.682 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -114.980 flat angles P-C4'-P energy: -77.397 tors. eta vs tors. theta energy: -161.298 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1767.816077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.816077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.998747 (E_RNA) where: Base-Base interactions energy: -1263.802 where: short stacking energy: -495.459 Base-Backbone interact. energy: -0.592 local terms energy: -504.605249 where: bonds (distance) C4'-P energy: -86.563 bonds (distance) P-C4' energy: -94.504 flat angles C4'-P-C4' energy: -98.848 flat angles P-C4'-P energy: -69.528 tors. eta vs tors. theta energy: -155.162 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1697.150208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.150208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.338082 (E_RNA) where: Base-Base interactions energy: -1229.328 where: short stacking energy: -490.952 Base-Backbone interact. energy: -1.059 local terms energy: -468.951199 where: bonds (distance) C4'-P energy: -77.659 bonds (distance) P-C4' energy: -88.149 flat angles C4'-P-C4' energy: -100.157 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -146.496 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1681.692430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.692430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.938237 (E_RNA) where: Base-Base interactions energy: -1201.201 where: short stacking energy: -487.420 Base-Backbone interact. energy: -0.289 local terms energy: -482.448445 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -101.813 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -160.894 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1637.608045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.608045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.760165 (E_RNA) where: Base-Base interactions energy: -1197.613 where: short stacking energy: -469.478 Base-Backbone interact. energy: 0.397 local terms energy: -443.544405 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -76.913 flat angles C4'-P-C4' energy: -93.857 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -144.438 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1970.032715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.032715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.185698 (E_RNA) where: Base-Base interactions energy: -1400.997 where: short stacking energy: -561.976 Base-Backbone interact. energy: -0.889 local terms energy: -569.299754 where: bonds (distance) C4'-P energy: -97.200 bonds (distance) P-C4' energy: -97.821 flat angles C4'-P-C4' energy: -109.119 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -174.768 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1929.105254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.105254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.458844 (E_RNA) where: Base-Base interactions energy: -1353.363 where: short stacking energy: -562.969 Base-Backbone interact. energy: 2.005 local terms energy: -579.101327 where: bonds (distance) C4'-P energy: -104.714 bonds (distance) P-C4' energy: -100.013 flat angles C4'-P-C4' energy: -117.549 flat angles P-C4'-P energy: -84.483 tors. eta vs tors. theta energy: -172.342 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1894.680723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.680723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.104466 (E_RNA) where: Base-Base interactions energy: -1360.586 where: short stacking energy: -549.488 Base-Backbone interact. energy: -0.815 local terms energy: -533.702852 where: bonds (distance) C4'-P energy: -87.646 bonds (distance) P-C4' energy: -79.148 flat angles C4'-P-C4' energy: -109.125 flat angles P-C4'-P energy: -80.869 tors. eta vs tors. theta energy: -176.915 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1836.659036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.659036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.606904 (E_RNA) where: Base-Base interactions energy: -1310.031 where: short stacking energy: -522.638 Base-Backbone interact. energy: -0.982 local terms energy: -526.593531 where: bonds (distance) C4'-P energy: -98.439 bonds (distance) P-C4' energy: -77.156 flat angles C4'-P-C4' energy: -102.731 flat angles P-C4'-P energy: -84.607 tors. eta vs tors. theta energy: -163.661 Dist. restrs. and SS energy: 0.948 (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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1803.268239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.268239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.961091 (E_RNA) where: Base-Base interactions energy: -1294.712 where: short stacking energy: -513.056 Base-Backbone interact. energy: -1.399 local terms energy: -508.849931 where: bonds (distance) C4'-P energy: -82.923 bonds (distance) P-C4' energy: -81.876 flat angles C4'-P-C4' energy: -107.388 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -160.913 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1761.391467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.391467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.982264 (E_RNA) where: Base-Base interactions energy: -1258.920 where: short stacking energy: -489.599 Base-Backbone interact. energy: -1.567 local terms energy: -504.496035 where: bonds (distance) C4'-P energy: -91.468 bonds (distance) P-C4' energy: -80.954 flat angles C4'-P-C4' energy: -102.745 flat angles P-C4'-P energy: -74.366 tors. eta vs tors. theta energy: -154.965 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1737.514660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.514660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.949296 (E_RNA) where: Base-Base interactions energy: -1243.734 where: short stacking energy: -496.067 Base-Backbone interact. energy: 0.133 local terms energy: -496.348743 where: bonds (distance) C4'-P energy: -79.395 bonds (distance) P-C4' energy: -84.986 flat angles C4'-P-C4' energy: -106.668 flat angles P-C4'-P energy: -72.926 tors. eta vs tors. theta energy: -152.374 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1689.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.798274 (E_RNA) where: Base-Base interactions energy: -1227.033 where: short stacking energy: -461.817 Base-Backbone interact. energy: -1.480 local terms energy: -463.285700 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -74.944 flat angles C4'-P-C4' energy: -97.534 flat angles P-C4'-P energy: -62.982 tors. eta vs tors. theta energy: -152.993 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1669.803260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.803260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.863147 (E_RNA) where: Base-Base interactions energy: -1219.544 where: short stacking energy: -468.371 Base-Backbone interact. energy: -1.207 local terms energy: -451.111365 where: bonds (distance) C4'-P energy: -80.189 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -103.050 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -153.153 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1661.194981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.194981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.867730 (E_RNA) where: Base-Base interactions energy: -1200.265 where: short stacking energy: -484.361 Base-Backbone interact. energy: 0.518 local terms energy: -464.121333 where: bonds (distance) C4'-P energy: -87.564 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -97.409 flat angles P-C4'-P energy: -61.153 tors. eta vs tors. theta energy: -156.470 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1999.255494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.255494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.559548 (E_RNA) where: Base-Base interactions energy: -1419.983 where: short stacking energy: -576.015 Base-Backbone interact. energy: 1.147 local terms energy: -581.723932 where: bonds (distance) C4'-P energy: -100.520 bonds (distance) P-C4' energy: -91.524 flat angles C4'-P-C4' energy: -121.569 flat angles P-C4'-P energy: -83.549 tors. eta vs tors. theta energy: -184.562 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1910.855094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.855094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.349385 (E_RNA) where: Base-Base interactions energy: -1345.565 where: short stacking energy: -548.634 Base-Backbone interact. energy: -0.428 local terms energy: -566.356068 where: bonds (distance) C4'-P energy: -96.939 bonds (distance) P-C4' energy: -99.836 flat angles C4'-P-C4' energy: -111.153 flat angles P-C4'-P energy: -85.808 tors. eta vs tors. theta energy: -172.620 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1910.685544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.685544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.281070 (E_RNA) where: Base-Base interactions energy: -1359.049 where: short stacking energy: -558.249 Base-Backbone interact. energy: -1.232 local terms energy: -551.000026 where: bonds (distance) C4'-P energy: -96.119 bonds (distance) P-C4' energy: -97.159 flat angles C4'-P-C4' energy: -107.438 flat angles P-C4'-P energy: -77.389 tors. eta vs tors. theta energy: -172.895 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1862.690354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.690354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.590194 (E_RNA) where: Base-Base interactions energy: -1345.871 where: short stacking energy: -551.751 Base-Backbone interact. energy: 4.042 local terms energy: -521.761170 where: bonds (distance) C4'-P energy: -87.312 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -106.855 flat angles P-C4'-P energy: -82.411 tors. eta vs tors. theta energy: -175.481 Dist. restrs. and SS energy: 0.900 (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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1838.689588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.689588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.959727 (E_RNA) where: Base-Base interactions energy: -1322.102 where: short stacking energy: -546.752 Base-Backbone interact. energy: -0.639 local terms energy: -518.218866 where: bonds (distance) C4'-P energy: -86.018 bonds (distance) P-C4' energy: -84.238 flat angles C4'-P-C4' energy: -107.562 flat angles P-C4'-P energy: -70.006 tors. eta vs tors. theta energy: -170.394 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1774.450133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.450133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.100829 (E_RNA) where: Base-Base interactions energy: -1290.331 where: short stacking energy: -507.735 Base-Backbone interact. energy: 2.876 local terms energy: -487.646373 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -83.905 flat angles C4'-P-C4' energy: -98.161 flat angles P-C4'-P energy: -70.009 tors. eta vs tors. theta energy: -154.764 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. 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: -1700.118980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.118980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.454226 (E_RNA) where: Base-Base interactions energy: -1220.990 where: short stacking energy: -473.320 Base-Backbone interact. energy: -0.930 local terms energy: -479.534427 where: bonds (distance) C4'-P energy: -76.906 bonds (distance) P-C4' energy: -78.482 flat angles C4'-P-C4' energy: -111.598 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -154.866 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1703.514709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.514709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.956780 (E_RNA) where: Base-Base interactions energy: -1227.773 where: short stacking energy: -477.232 Base-Backbone interact. energy: 3.350 local terms energy: -480.533811 where: bonds (distance) C4'-P energy: -77.887 bonds (distance) P-C4' energy: -83.800 flat angles C4'-P-C4' energy: -101.024 flat angles P-C4'-P energy: -69.107 tors. eta vs tors. theta energy: -148.716 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1674.827045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.827045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.378047 (E_RNA) where: Base-Base interactions energy: -1207.650 where: short stacking energy: -470.306 Base-Backbone interact. energy: -1.390 local terms energy: -467.338114 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -76.279 flat angles C4'-P-C4' energy: -103.180 flat angles P-C4'-P energy: -76.013 tors. eta vs tors. theta energy: -139.274 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1633.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.442692 (E_RNA) where: Base-Base interactions energy: -1201.230 where: short stacking energy: -468.953 Base-Backbone interact. energy: -1.250 local terms energy: -432.962922 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -86.062 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -142.756 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1988.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.130776 (E_RNA) where: Base-Base interactions energy: -1434.275 where: short stacking energy: -586.405 Base-Backbone interact. energy: -0.660 local terms energy: -554.196537 where: bonds (distance) C4'-P energy: -94.535 bonds (distance) P-C4' energy: -85.047 flat angles C4'-P-C4' energy: -119.332 flat angles P-C4'-P energy: -79.485 tors. eta vs tors. theta energy: -175.797 Dist. restrs. and SS energy: 0.680 (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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1914.807071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.807071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.925644 (E_RNA) where: Base-Base interactions energy: -1362.170 where: short stacking energy: -551.912 Base-Backbone interact. energy: 0.651 local terms energy: -554.406070 where: bonds (distance) C4'-P energy: -97.832 bonds (distance) P-C4' energy: -100.342 flat angles C4'-P-C4' energy: -113.887 flat angles P-C4'-P energy: -69.411 tors. eta vs tors. theta energy: -172.934 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1899.708606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.099682 (E_RNA) where: Base-Base interactions energy: -1338.076 where: short stacking energy: -540.364 Base-Backbone interact. energy: -0.389 local terms energy: -562.634137 where: bonds (distance) C4'-P energy: -95.107 bonds (distance) P-C4' energy: -96.270 flat angles C4'-P-C4' energy: -115.688 flat angles P-C4'-P energy: -85.537 tors. eta vs tors. theta energy: -170.032 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1836.288878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.288878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.471315 (E_RNA) where: Base-Base interactions energy: -1329.471 where: short stacking energy: -537.981 Base-Backbone interact. energy: 0.564 local terms energy: -508.564212 where: bonds (distance) C4'-P energy: -69.206 bonds (distance) P-C4' energy: -94.140 flat angles C4'-P-C4' energy: -116.052 flat angles P-C4'-P energy: -70.973 tors. eta vs tors. theta energy: -158.194 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1816.645874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.645874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.019899 (E_RNA) where: Base-Base interactions energy: -1293.552 where: short stacking energy: -537.080 Base-Backbone interact. energy: -1.836 local terms energy: -522.631808 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -97.319 flat angles C4'-P-C4' energy: -106.655 flat angles P-C4'-P energy: -80.063 tors. eta vs tors. theta energy: -168.278 Dist. restrs. and SS energy: 1.374 (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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1742.180407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.180407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.159003 (E_RNA) where: Base-Base interactions energy: -1253.669 where: short stacking energy: -490.313 Base-Backbone interact. energy: -1.168 local terms energy: -488.321463 where: bonds (distance) C4'-P energy: -80.135 bonds (distance) P-C4' energy: -78.635 flat angles C4'-P-C4' energy: -107.404 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -152.294 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1725.939872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.939872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.678574 (E_RNA) where: Base-Base interactions energy: -1255.156 where: short stacking energy: -491.980 Base-Backbone interact. energy: 0.893 local terms energy: -473.415730 where: bonds (distance) C4'-P energy: -66.921 bonds (distance) P-C4' energy: -95.980 flat angles C4'-P-C4' energy: -96.491 flat angles P-C4'-P energy: -66.280 tors. eta vs tors. theta energy: -147.744 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1680.763855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.763855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.948764 (E_RNA) where: Base-Base interactions energy: -1233.970 where: short stacking energy: -479.015 Base-Backbone interact. energy: 0.693 local terms energy: -448.671993 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -74.311 flat angles C4'-P-C4' energy: -94.129 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -151.012 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1651.719860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.719860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.297533 (E_RNA) where: Base-Base interactions energy: -1209.378 where: short stacking energy: -469.970 Base-Backbone interact. energy: 0.178 local terms energy: -444.097480 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -82.602 flat angles C4'-P-C4' energy: -89.344 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -151.651 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1645.389156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.389156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.857701 (E_RNA) where: Base-Base interactions energy: -1182.945 where: short stacking energy: -452.801 Base-Backbone interact. energy: -0.747 local terms energy: -463.165473 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -102.144 flat angles P-C4'-P energy: -66.841 tors. eta vs tors. theta energy: -147.183 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1986.271345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.271345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.895456 (E_RNA) where: Base-Base interactions energy: -1417.456 where: short stacking energy: -572.018 Base-Backbone interact. energy: -1.000 local terms energy: -568.439272 where: bonds (distance) C4'-P energy: -99.798 bonds (distance) P-C4' energy: -101.868 flat angles C4'-P-C4' energy: -112.612 flat angles P-C4'-P energy: -83.165 tors. eta vs tors. theta energy: -170.996 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1906.022261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.022261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.547578 (E_RNA) where: Base-Base interactions energy: -1354.215 where: short stacking energy: -547.178 Base-Backbone interact. energy: -0.338 local terms energy: -552.994532 where: bonds (distance) C4'-P energy: -104.430 bonds (distance) P-C4' energy: -89.312 flat angles C4'-P-C4' energy: -110.330 flat angles P-C4'-P energy: -71.905 tors. eta vs tors. theta energy: -177.018 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1886.841364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.841364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.840422 (E_RNA) where: Base-Base interactions energy: -1346.066 where: short stacking energy: -548.183 Base-Backbone interact. energy: -0.168 local terms energy: -541.606227 where: bonds (distance) C4'-P energy: -92.286 bonds (distance) P-C4' energy: -86.826 flat angles C4'-P-C4' energy: -112.459 flat angles P-C4'-P energy: -79.569 tors. eta vs tors. theta energy: -170.467 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1851.737333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.737333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.074656 (E_RNA) where: Base-Base interactions energy: -1325.827 where: short stacking energy: -532.687 Base-Backbone interact. energy: -1.199 local terms energy: -526.048803 where: bonds (distance) C4'-P energy: -79.417 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -107.359 flat angles P-C4'-P energy: -85.384 tors. eta vs tors. theta energy: -169.093 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1819.818056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.818056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.980962 (E_RNA) where: Base-Base interactions energy: -1311.708 where: short stacking energy: -524.416 Base-Backbone interact. energy: -1.378 local terms energy: -507.895442 where: bonds (distance) C4'-P energy: -90.551 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -105.797 flat angles P-C4'-P energy: -78.766 tors. eta vs tors. theta energy: -165.167 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1752.778070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.778070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.549196 (E_RNA) where: Base-Base interactions energy: -1261.571 where: short stacking energy: -475.905 Base-Backbone interact. energy: 1.962 local terms energy: -494.939816 where: bonds (distance) C4'-P energy: -73.285 bonds (distance) P-C4' energy: -94.802 flat angles C4'-P-C4' energy: -105.198 flat angles P-C4'-P energy: -69.017 tors. eta vs tors. theta energy: -152.637 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1717.940083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.940083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.164255 (E_RNA) where: Base-Base interactions energy: -1237.959 where: short stacking energy: -473.234 Base-Backbone interact. energy: -2.103 local terms energy: -479.102152 where: bonds (distance) C4'-P energy: -88.180 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -88.588 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -150.821 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1686.492963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.492963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.226795 (E_RNA) where: Base-Base interactions energy: -1235.654 where: short stacking energy: -493.583 Base-Backbone interact. energy: -0.946 local terms energy: -451.626117 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -79.235 flat angles C4'-P-C4' energy: -95.085 flat angles P-C4'-P energy: -55.235 tors. eta vs tors. theta energy: -152.830 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1696.353517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.353517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.576062 (E_RNA) where: Base-Base interactions energy: -1240.117 where: short stacking energy: -503.558 Base-Backbone interact. energy: -0.307 local terms energy: -458.152021 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -79.530 flat angles C4'-P-C4' energy: -103.112 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -159.085 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1644.008149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.008149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.041987 (E_RNA) where: Base-Base interactions energy: -1197.588 where: short stacking energy: -476.603 Base-Backbone interact. energy: -0.852 local terms energy: -447.602849 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -96.786 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -145.227 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1964.986196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.986196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.906573 (E_RNA) where: Base-Base interactions energy: -1377.357 where: short stacking energy: -562.589 Base-Backbone interact. energy: -1.345 local terms energy: -587.204335 where: bonds (distance) C4'-P energy: -104.000 bonds (distance) P-C4' energy: -102.417 flat angles C4'-P-C4' energy: -115.323 flat angles P-C4'-P energy: -89.219 tors. eta vs tors. theta energy: -176.245 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1910.092490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.092490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.956996 (E_RNA) where: Base-Base interactions energy: -1344.230 where: short stacking energy: -550.105 Base-Backbone interact. energy: 0.684 local terms energy: -567.410332 where: bonds (distance) C4'-P energy: -86.673 bonds (distance) P-C4' energy: -94.950 flat angles C4'-P-C4' energy: -117.215 flat angles P-C4'-P energy: -90.641 tors. eta vs tors. theta energy: -177.931 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1885.868572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.868572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.706801 (E_RNA) where: Base-Base interactions energy: -1340.307 where: short stacking energy: -553.555 Base-Backbone interact. energy: -0.762 local terms energy: -545.638238 where: bonds (distance) C4'-P energy: -90.203 bonds (distance) P-C4' energy: -101.592 flat angles C4'-P-C4' energy: -108.887 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -173.388 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1849.968457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.968457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.650116 (E_RNA) where: Base-Base interactions energy: -1326.945 where: short stacking energy: -540.051 Base-Backbone interact. energy: -0.157 local terms energy: -524.548165 where: bonds (distance) C4'-P energy: -91.593 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -110.112 flat angles P-C4'-P energy: -82.816 tors. eta vs tors. theta energy: -162.594 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1823.399106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.399106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.762150 (E_RNA) where: Base-Base interactions energy: -1309.546 where: short stacking energy: -521.367 Base-Backbone interact. energy: -2.192 local terms energy: -513.023548 where: bonds (distance) C4'-P energy: -81.210 bonds (distance) P-C4' energy: -84.479 flat angles C4'-P-C4' energy: -110.971 flat angles P-C4'-P energy: -70.703 tors. eta vs tors. theta energy: -165.662 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1766.945019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.945019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.725162 (E_RNA) where: Base-Base interactions energy: -1247.763 where: short stacking energy: -502.970 Base-Backbone interact. energy: -1.279 local terms energy: -519.683909 where: bonds (distance) C4'-P energy: -96.457 bonds (distance) P-C4' energy: -86.121 flat angles C4'-P-C4' energy: -109.580 flat angles P-C4'-P energy: -70.051 tors. eta vs tors. theta energy: -157.475 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1735.827169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.827169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.644437 (E_RNA) where: Base-Base interactions energy: -1238.114 where: short stacking energy: -492.685 Base-Backbone interact. energy: -0.144 local terms energy: -499.386173 where: bonds (distance) C4'-P energy: -73.387 bonds (distance) P-C4' energy: -85.109 flat angles C4'-P-C4' energy: -110.115 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -154.896 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1692.662356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.662356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.668245 (E_RNA) where: Base-Base interactions energy: -1239.500 where: short stacking energy: -486.032 Base-Backbone interact. energy: 0.112 local terms energy: -454.280225 where: bonds (distance) C4'-P energy: -77.457 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -97.462 flat angles P-C4'-P energy: -70.118 tors. eta vs tors. theta energy: -147.385 Dist. restrs. and SS energy: 1.006 (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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1626.186440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.186440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.424774 (E_RNA) where: Base-Base interactions energy: -1179.556 where: short stacking energy: -459.945 Base-Backbone interact. energy: -1.913 local terms energy: -446.955365 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -76.692 flat angles C4'-P-C4' energy: -96.429 flat angles P-C4'-P energy: -69.915 tors. eta vs tors. theta energy: -139.166 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1620.971896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.971896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.521719 (E_RNA) where: Base-Base interactions energy: -1184.900 where: short stacking energy: -473.670 Base-Backbone interact. energy: 0.839 local terms energy: -441.460899 where: bonds (distance) C4'-P energy: -80.095 bonds (distance) P-C4' energy: -71.032 flat angles C4'-P-C4' energy: -87.841 flat angles P-C4'-P energy: -59.371 tors. eta vs tors. theta energy: -143.123 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1927.367882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.367882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.289308 (E_RNA) where: Base-Base interactions energy: -1368.042 where: short stacking energy: -555.595 Base-Backbone interact. energy: 0.138 local terms energy: -560.385388 where: bonds (distance) C4'-P energy: -91.533 bonds (distance) P-C4' energy: -89.396 flat angles C4'-P-C4' energy: -120.995 flat angles P-C4'-P energy: -87.399 tors. eta vs tors. theta energy: -171.063 Dist. restrs. and SS energy: 0.921 (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: 250 Temperature: 0.950000 Total energy: -1959.489167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.489167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.446313 (E_RNA) where: Base-Base interactions energy: -1379.106 where: short stacking energy: -558.663 Base-Backbone interact. energy: -1.161 local terms energy: -580.178991 where: bonds (distance) C4'-P energy: -104.403 bonds (distance) P-C4' energy: -104.389 flat angles C4'-P-C4' energy: -120.999 flat angles P-C4'-P energy: -76.158 tors. eta vs tors. theta energy: -174.230 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1915.067477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.067477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.363137 (E_RNA) where: Base-Base interactions energy: -1350.707 where: short stacking energy: -544.540 Base-Backbone interact. energy: 0.769 local terms energy: -566.425581 where: bonds (distance) C4'-P energy: -99.792 bonds (distance) P-C4' energy: -90.299 flat angles C4'-P-C4' energy: -120.812 flat angles P-C4'-P energy: -85.931 tors. eta vs tors. theta energy: -169.592 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1885.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.316339 (E_RNA) where: Base-Base interactions energy: -1341.951 where: short stacking energy: -551.765 Base-Backbone interact. energy: -0.702 local terms energy: -543.663655 where: bonds (distance) C4'-P energy: -89.420 bonds (distance) P-C4' energy: -85.332 flat angles C4'-P-C4' energy: -120.071 flat angles P-C4'-P energy: -78.625 tors. eta vs tors. theta energy: -170.215 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1788.820322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.820322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.462208 (E_RNA) where: Base-Base interactions energy: -1277.751 where: short stacking energy: -496.819 Base-Backbone interact. energy: -1.548 local terms energy: -511.163673 where: bonds (distance) C4'-P energy: -84.251 bonds (distance) P-C4' energy: -92.719 flat angles C4'-P-C4' energy: -106.995 flat angles P-C4'-P energy: -72.788 tors. eta vs tors. theta energy: -154.410 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1775.458691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.458691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.256034 (E_RNA) where: Base-Base interactions energy: -1275.289 where: short stacking energy: -519.640 Base-Backbone interact. energy: 0.821 local terms energy: -503.787583 where: bonds (distance) C4'-P energy: -95.154 bonds (distance) P-C4' energy: -81.615 flat angles C4'-P-C4' energy: -104.131 flat angles P-C4'-P energy: -63.542 tors. eta vs tors. theta energy: -159.345 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1714.567869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.567869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.181156 (E_RNA) where: Base-Base interactions energy: -1231.129 where: short stacking energy: -474.949 Base-Backbone interact. energy: -1.075 local terms energy: -483.976608 where: bonds (distance) C4'-P energy: -83.747 bonds (distance) P-C4' energy: -85.051 flat angles C4'-P-C4' energy: -101.042 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -158.882 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1700.523657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.523657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.689957 (E_RNA) where: Base-Base interactions energy: -1229.529 where: short stacking energy: -472.161 Base-Backbone interact. energy: -0.140 local terms energy: -472.021162 where: bonds (distance) C4'-P energy: -79.752 bonds (distance) P-C4' energy: -77.412 flat angles C4'-P-C4' energy: -99.268 flat angles P-C4'-P energy: -68.109 tors. eta vs tors. theta energy: -147.480 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1646.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.626524 (E_RNA) where: Base-Base interactions energy: -1213.258 where: short stacking energy: -474.862 Base-Backbone interact. energy: -1.633 local terms energy: -433.735395 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -91.167 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -151.239 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1604.983651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.983651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.711335 (E_RNA) where: Base-Base interactions energy: -1170.061 where: short stacking energy: -461.100 Base-Backbone interact. energy: -0.685 local terms energy: -436.965424 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -98.282 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -139.604 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1934.651471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.651471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.860460 (E_RNA) where: Base-Base interactions energy: -1385.249 where: short stacking energy: -559.825 Base-Backbone interact. energy: 0.905 local terms energy: -550.516365 where: bonds (distance) C4'-P energy: -107.968 bonds (distance) P-C4' energy: -82.638 flat angles C4'-P-C4' energy: -116.539 flat angles P-C4'-P energy: -77.879 tors. eta vs tors. theta energy: -165.493 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1917.681725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.681725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.237194 (E_RNA) where: Base-Base interactions energy: -1359.629 where: short stacking energy: -549.035 Base-Backbone interact. energy: -0.577 local terms energy: -558.031333 where: bonds (distance) C4'-P energy: -84.632 bonds (distance) P-C4' energy: -99.247 flat angles C4'-P-C4' energy: -115.836 flat angles P-C4'-P energy: -91.156 tors. eta vs tors. theta energy: -167.162 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1907.599631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.599631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.704999 (E_RNA) where: Base-Base interactions energy: -1368.757 where: short stacking energy: -546.043 Base-Backbone interact. energy: -1.127 local terms energy: -538.820829 where: bonds (distance) C4'-P energy: -86.267 bonds (distance) P-C4' energy: -87.216 flat angles C4'-P-C4' energy: -116.041 flat angles P-C4'-P energy: -80.890 tors. eta vs tors. theta energy: -168.407 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1864.121571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.121571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.385296 (E_RNA) where: Base-Base interactions energy: -1328.531 where: short stacking energy: -529.381 Base-Backbone interact. energy: -0.420 local terms energy: -536.434250 where: bonds (distance) C4'-P energy: -87.029 bonds (distance) P-C4' energy: -95.864 flat angles C4'-P-C4' energy: -111.032 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -167.454 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1772.102061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.102061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.006667 (E_RNA) where: Base-Base interactions energy: -1251.209 where: short stacking energy: -499.431 Base-Backbone interact. energy: -0.628 local terms energy: -522.169805 where: bonds (distance) C4'-P energy: -85.215 bonds (distance) P-C4' energy: -95.494 flat angles C4'-P-C4' energy: -108.694 flat angles P-C4'-P energy: -74.643 tors. eta vs tors. theta energy: -158.124 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1782.941736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.941736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.542998 (E_RNA) where: Base-Base interactions energy: -1252.213 where: short stacking energy: -493.270 Base-Backbone interact. energy: -2.432 local terms energy: -529.897680 where: bonds (distance) C4'-P energy: -97.148 bonds (distance) P-C4' energy: -93.731 flat angles C4'-P-C4' energy: -101.523 flat angles P-C4'-P energy: -82.538 tors. eta vs tors. theta energy: -154.957 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1741.614845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.614845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.022454 (E_RNA) where: Base-Base interactions energy: -1251.773 where: short stacking energy: -489.697 Base-Backbone interact. energy: 0.083 local terms energy: -492.332487 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -99.112 flat angles C4'-P-C4' energy: -96.309 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -151.595 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1726.303870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.303870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.697204 (E_RNA) where: Base-Base interactions energy: -1288.238 where: short stacking energy: -500.835 Base-Backbone interact. energy: -1.256 local terms energy: -438.203702 where: bonds (distance) C4'-P energy: -71.411 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -95.587 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -153.279 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1670.400536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.400536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.582769 (E_RNA) where: Base-Base interactions energy: -1206.074 where: short stacking energy: -458.744 Base-Backbone interact. energy: 3.302 local terms energy: -468.810739 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -78.084 flat angles C4'-P-C4' energy: -96.462 flat angles P-C4'-P energy: -74.508 tors. eta vs tors. theta energy: -147.817 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1622.031578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.031578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.711547 (E_RNA) where: Base-Base interactions energy: -1198.127 where: short stacking energy: -452.457 Base-Backbone interact. energy: 2.678 local terms energy: -428.262898 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -99.001 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -138.204 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1940.650384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.650384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.532740 (E_RNA) where: Base-Base interactions energy: -1369.031 where: short stacking energy: -574.210 Base-Backbone interact. energy: 0.645 local terms energy: -573.146331 where: bonds (distance) C4'-P energy: -97.037 bonds (distance) P-C4' energy: -98.309 flat angles C4'-P-C4' energy: -120.346 flat angles P-C4'-P energy: -81.709 tors. eta vs tors. theta energy: -175.745 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1906.966686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.966686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.999013 (E_RNA) where: Base-Base interactions energy: -1351.933 where: short stacking energy: -543.912 Base-Backbone interact. energy: -0.676 local terms energy: -555.389515 where: bonds (distance) C4'-P energy: -96.906 bonds (distance) P-C4' energy: -96.717 flat angles C4'-P-C4' energy: -112.211 flat angles P-C4'-P energy: -74.531 tors. eta vs tors. theta energy: -175.024 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1904.612207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.612207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.182839 (E_RNA) where: Base-Base interactions energy: -1369.029 where: short stacking energy: -532.034 Base-Backbone interact. energy: -4.227 local terms energy: -531.926237 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -93.516 flat angles C4'-P-C4' energy: -111.287 flat angles P-C4'-P energy: -75.290 tors. eta vs tors. theta energy: -170.250 Dist. restrs. and SS energy: 0.571 (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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1843.739265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.739265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.861703 (E_RNA) where: Base-Base interactions energy: -1320.465 where: short stacking energy: -538.030 Base-Backbone interact. energy: 2.638 local terms energy: -527.035165 where: bonds (distance) C4'-P energy: -82.300 bonds (distance) P-C4' energy: -90.173 flat angles C4'-P-C4' energy: -109.215 flat angles P-C4'-P energy: -85.200 tors. eta vs tors. theta energy: -160.148 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1793.249357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.249357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.177483 (E_RNA) where: Base-Base interactions energy: -1280.021 where: short stacking energy: -503.472 Base-Backbone interact. energy: -1.165 local terms energy: -512.991550 where: bonds (distance) C4'-P energy: -85.901 bonds (distance) P-C4' energy: -93.747 flat angles C4'-P-C4' energy: -105.026 flat angles P-C4'-P energy: -75.769 tors. eta vs tors. theta energy: -152.549 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1789.065732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.065732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.467891 (E_RNA) where: Base-Base interactions energy: -1279.826 where: short stacking energy: -496.817 Base-Backbone interact. energy: -1.783 local terms energy: -508.858383 where: bonds (distance) C4'-P energy: -76.255 bonds (distance) P-C4' energy: -89.271 flat angles C4'-P-C4' energy: -107.196 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -162.510 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1744.816118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.816118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.148731 (E_RNA) where: Base-Base interactions energy: -1259.571 where: short stacking energy: -509.380 Base-Backbone interact. energy: -1.479 local terms energy: -485.098773 where: bonds (distance) C4'-P energy: -77.960 bonds (distance) P-C4' energy: -84.001 flat angles C4'-P-C4' energy: -91.778 flat angles P-C4'-P energy: -70.485 tors. eta vs tors. theta energy: -160.875 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1705.211961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.211961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.251993 (E_RNA) where: Base-Base interactions energy: -1247.639 where: short stacking energy: -486.581 Base-Backbone interact. energy: 2.089 local terms energy: -461.701561 where: bonds (distance) C4'-P energy: -71.556 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -108.036 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -151.523 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1685.009073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.009073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.106909 (E_RNA) where: Base-Base interactions energy: -1237.455 where: short stacking energy: -481.145 Base-Backbone interact. energy: -1.449 local terms energy: -449.203102 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -77.429 flat angles C4'-P-C4' energy: -79.633 flat angles P-C4'-P energy: -64.105 tors. eta vs tors. theta energy: -155.972 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1644.734381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.734381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.163946 (E_RNA) where: Base-Base interactions energy: -1206.898 where: short stacking energy: -470.797 Base-Backbone interact. energy: -1.191 local terms energy: -440.074962 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -90.858 flat angles P-C4'-P energy: -70.220 tors. eta vs tors. theta energy: -142.385 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1947.301572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.301572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.976778 (E_RNA) where: Base-Base interactions energy: -1378.579 where: short stacking energy: -575.828 Base-Backbone interact. energy: -0.431 local terms energy: -568.966039 where: bonds (distance) C4'-P energy: -99.000 bonds (distance) P-C4' energy: -98.425 flat angles C4'-P-C4' energy: -111.742 flat angles P-C4'-P energy: -87.476 tors. eta vs tors. theta energy: -172.324 Dist. restrs. and SS energy: 0.675 (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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1967.155585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.155585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.490058 (E_RNA) where: Base-Base interactions energy: -1396.901 where: short stacking energy: -577.373 Base-Backbone interact. energy: 2.207 local terms energy: -573.796478 where: bonds (distance) C4'-P energy: -94.867 bonds (distance) P-C4' energy: -90.016 flat angles C4'-P-C4' energy: -119.545 flat angles P-C4'-P energy: -85.215 tors. eta vs tors. theta energy: -184.154 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1901.739214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.739214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.660828 (E_RNA) where: Base-Base interactions energy: -1363.838 where: short stacking energy: -547.152 Base-Backbone interact. energy: -0.388 local terms energy: -538.434570 where: bonds (distance) C4'-P energy: -91.835 bonds (distance) P-C4' energy: -85.605 flat angles C4'-P-C4' energy: -113.171 flat angles P-C4'-P energy: -76.404 tors. eta vs tors. theta energy: -171.419 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1816.990909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.990909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.808892 (E_RNA) where: Base-Base interactions energy: -1296.432 where: short stacking energy: -516.530 Base-Backbone interact. energy: 0.543 local terms energy: -522.920414 where: bonds (distance) C4'-P energy: -84.746 bonds (distance) P-C4' energy: -93.225 flat angles C4'-P-C4' energy: -106.658 flat angles P-C4'-P energy: -71.179 tors. eta vs tors. theta energy: -167.112 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1795.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.051800 (E_RNA) where: Base-Base interactions energy: -1276.139 where: short stacking energy: -521.014 Base-Backbone interact. energy: -0.405 local terms energy: -520.507504 where: bonds (distance) C4'-P energy: -88.924 bonds (distance) P-C4' energy: -95.038 flat angles C4'-P-C4' energy: -105.387 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: -160.498 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1774.542802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.542802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.126830 (E_RNA) where: Base-Base interactions energy: -1285.837 where: short stacking energy: -517.836 Base-Backbone interact. energy: -0.553 local terms energy: -489.736668 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -89.953 flat angles C4'-P-C4' energy: -94.203 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -167.555 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1705.891173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.891173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.983529 (E_RNA) where: Base-Base interactions energy: -1226.001 where: short stacking energy: -484.505 Base-Backbone interact. energy: -0.261 local terms energy: -480.721142 where: bonds (distance) C4'-P energy: -87.302 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -109.977 flat angles P-C4'-P energy: -65.027 tors. eta vs tors. theta energy: -151.405 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1702.747572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.747572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.225989 (E_RNA) where: Base-Base interactions energy: -1222.401 where: short stacking energy: -482.039 Base-Backbone interact. energy: -0.702 local terms energy: -482.123119 where: bonds (distance) C4'-P energy: -89.971 bonds (distance) P-C4' energy: -89.418 flat angles C4'-P-C4' energy: -87.420 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -142.520 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1673.442154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.442154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.052698 (E_RNA) where: Base-Base interactions energy: -1228.378 where: short stacking energy: -471.006 Base-Backbone interact. energy: 0.023 local terms energy: -446.697801 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -88.038 flat angles P-C4'-P energy: -64.397 tors. eta vs tors. theta energy: -152.460 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1625.377807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.377807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.472539 (E_RNA) where: Base-Base interactions energy: -1185.774 where: short stacking energy: -459.597 Base-Backbone interact. energy: -0.930 local terms energy: -440.768693 where: bonds (distance) C4'-P energy: -69.285 bonds (distance) P-C4' energy: -72.224 flat angles C4'-P-C4' energy: -94.782 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -144.509 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1951.849505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.849505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.275334 (E_RNA) where: Base-Base interactions energy: -1381.802 where: short stacking energy: -561.139 Base-Backbone interact. energy: 0.805 local terms energy: -571.277791 where: bonds (distance) C4'-P energy: -96.495 bonds (distance) P-C4' energy: -108.575 flat angles C4'-P-C4' energy: -117.365 flat angles P-C4'-P energy: -74.358 tors. eta vs tors. theta energy: -174.484 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1936.541941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.541941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.301160 (E_RNA) where: Base-Base interactions energy: -1367.360 where: short stacking energy: -552.476 Base-Backbone interact. energy: 0.075 local terms energy: -570.016347 where: bonds (distance) C4'-P energy: -83.866 bonds (distance) P-C4' energy: -104.495 flat angles C4'-P-C4' energy: -122.872 flat angles P-C4'-P energy: -84.728 tors. eta vs tors. theta energy: -174.055 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1895.688615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.688615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.717531 (E_RNA) where: Base-Base interactions energy: -1354.264 where: short stacking energy: -545.384 Base-Backbone interact. energy: 0.023 local terms energy: -542.476520 where: bonds (distance) C4'-P energy: -84.160 bonds (distance) P-C4' energy: -92.088 flat angles C4'-P-C4' energy: -110.424 flat angles P-C4'-P energy: -84.175 tors. eta vs tors. theta energy: -171.631 Dist. restrs. and SS energy: 1.029 (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: 254 Temperature: 1.050000 Total energy: -1851.229937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.229937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.346242 (E_RNA) where: Base-Base interactions energy: -1317.932 where: short stacking energy: -534.261 Base-Backbone interact. energy: -0.507 local terms energy: -533.906629 where: bonds (distance) C4'-P energy: -88.529 bonds (distance) P-C4' energy: -93.140 flat angles C4'-P-C4' energy: -111.879 flat angles P-C4'-P energy: -73.136 tors. eta vs tors. theta energy: -167.223 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1802.327354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.327354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.772600 (E_RNA) where: Base-Base interactions energy: -1282.672 where: short stacking energy: -520.742 Base-Backbone interact. energy: -1.453 local terms energy: -520.646859 where: bonds (distance) C4'-P energy: -83.650 bonds (distance) P-C4' energy: -92.177 flat angles C4'-P-C4' energy: -107.971 flat angles P-C4'-P energy: -83.493 tors. eta vs tors. theta energy: -153.356 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1789.593734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.593734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.292491 (E_RNA) where: Base-Base interactions energy: -1294.633 where: short stacking energy: -520.691 Base-Backbone interact. energy: 1.842 local terms energy: -498.500949 where: bonds (distance) C4'-P energy: -77.868 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -114.500 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -161.045 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1762.508288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.508288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.344632 (E_RNA) where: Base-Base interactions energy: -1271.065 where: short stacking energy: -513.193 Base-Backbone interact. energy: -0.921 local terms energy: -492.358126 where: bonds (distance) C4'-P energy: -92.299 bonds (distance) P-C4' energy: -72.731 flat angles C4'-P-C4' energy: -95.600 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -160.551 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1701.068170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.068170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.477291 (E_RNA) where: Base-Base interactions energy: -1224.722 where: short stacking energy: -480.856 Base-Backbone interact. energy: -0.979 local terms energy: -476.776603 where: bonds (distance) C4'-P energy: -93.417 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -104.547 flat angles P-C4'-P energy: -64.424 tors. eta vs tors. theta energy: -149.849 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: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1632.264829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.264829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.803012 (E_RNA) where: Base-Base interactions energy: -1203.521 where: short stacking energy: -485.492 Base-Backbone interact. energy: 0.816 local terms energy: -434.097460 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -68.441 flat angles C4'-P-C4' energy: -95.833 flat angles P-C4'-P energy: -66.627 tors. eta vs tors. theta energy: -142.416 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1650.136953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.136953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.563896 (E_RNA) where: Base-Base interactions energy: -1186.433 where: short stacking energy: -477.800 Base-Backbone interact. energy: 0.376 local terms energy: -466.506328 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -84.241 flat angles C4'-P-C4' energy: -100.162 flat angles P-C4'-P energy: -69.467 tors. eta vs tors. theta energy: -143.392 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1946.528847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.528847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.492910 (E_RNA) where: Base-Base interactions energy: -1380.920 where: short stacking energy: -566.875 Base-Backbone interact. energy: 4.180 local terms energy: -570.753202 where: bonds (distance) C4'-P energy: -98.760 bonds (distance) P-C4' energy: -105.873 flat angles C4'-P-C4' energy: -107.900 flat angles P-C4'-P energy: -79.805 tors. eta vs tors. theta energy: -178.415 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1944.348767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.348767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.388426 (E_RNA) where: Base-Base interactions energy: -1393.882 where: short stacking energy: -578.369 Base-Backbone interact. energy: 0.116 local terms energy: -551.622391 where: bonds (distance) C4'-P energy: -90.229 bonds (distance) P-C4' energy: -75.970 flat angles C4'-P-C4' energy: -116.784 flat angles P-C4'-P energy: -87.204 tors. eta vs tors. theta energy: -181.436 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1926.306290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.306290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.585782 (E_RNA) where: Base-Base interactions energy: -1379.294 where: short stacking energy: -544.581 Base-Backbone interact. energy: -1.424 local terms energy: -546.868417 where: bonds (distance) C4'-P energy: -94.644 bonds (distance) P-C4' energy: -97.610 flat angles C4'-P-C4' energy: -116.609 flat angles P-C4'-P energy: -70.827 tors. eta vs tors. theta energy: -167.178 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1822.488754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.488754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.089057 (E_RNA) where: Base-Base interactions energy: -1310.104 where: short stacking energy: -529.609 Base-Backbone interact. energy: 3.350 local terms energy: -517.334895 where: bonds (distance) C4'-P energy: -94.302 bonds (distance) P-C4' energy: -90.978 flat angles C4'-P-C4' energy: -99.052 flat angles P-C4'-P energy: -73.120 tors. eta vs tors. theta energy: -159.882 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1808.929888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.929888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.248931 (E_RNA) where: Base-Base interactions energy: -1298.229 where: short stacking energy: -515.938 Base-Backbone interact. energy: -1.511 local terms energy: -510.508843 where: bonds (distance) C4'-P energy: -83.688 bonds (distance) P-C4' energy: -93.299 flat angles C4'-P-C4' energy: -107.011 flat angles P-C4'-P energy: -71.362 tors. eta vs tors. theta energy: -155.148 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1766.031560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.031560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.031673 (E_RNA) where: Base-Base interactions energy: -1283.322 where: short stacking energy: -508.367 Base-Backbone interact. energy: 0.514 local terms energy: -484.223534 where: bonds (distance) C4'-P energy: -77.414 bonds (distance) P-C4' energy: -80.875 flat angles C4'-P-C4' energy: -91.169 flat angles P-C4'-P energy: -73.253 tors. eta vs tors. theta energy: -161.514 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1750.508795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.508795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.196239 (E_RNA) where: Base-Base interactions energy: -1257.797 where: short stacking energy: -491.419 Base-Backbone interact. energy: -0.874 local terms energy: -493.524738 where: bonds (distance) C4'-P energy: -86.233 bonds (distance) P-C4' energy: -93.819 flat angles C4'-P-C4' energy: -101.825 flat angles P-C4'-P energy: -63.698 tors. eta vs tors. theta energy: -147.949 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1720.538543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.538543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.162053 (E_RNA) where: Base-Base interactions energy: -1254.844 where: short stacking energy: -499.967 Base-Backbone interact. energy: -0.358 local terms energy: -466.959959 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -82.193 flat angles C4'-P-C4' energy: -99.633 flat angles P-C4'-P energy: -69.994 tors. eta vs tors. theta energy: -149.109 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1664.203257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.203257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.865895 (E_RNA) where: Base-Base interactions energy: -1221.182 where: short stacking energy: -481.696 Base-Backbone interact. energy: -0.614 local terms energy: -445.070071 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -77.426 flat angles C4'-P-C4' energy: -106.756 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -152.338 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1643.000124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.000124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.285329 (E_RNA) where: Base-Base interactions energy: -1188.848 where: short stacking energy: -460.889 Base-Backbone interact. energy: -1.738 local terms energy: -453.699677 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -84.572 flat angles C4'-P-C4' energy: -90.236 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -142.616 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1933.065915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.065915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.907521 (E_RNA) where: Base-Base interactions energy: -1371.867 where: short stacking energy: -568.257 Base-Backbone interact. energy: 0.075 local terms energy: -563.115335 where: bonds (distance) C4'-P energy: -100.095 bonds (distance) P-C4' energy: -94.254 flat angles C4'-P-C4' energy: -117.572 flat angles P-C4'-P energy: -85.422 tors. eta vs tors. theta energy: -165.772 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1928.150713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.150713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.700862 (E_RNA) where: Base-Base interactions energy: -1362.361 where: short stacking energy: -571.026 Base-Backbone interact. energy: 0.816 local terms energy: -568.155542 where: bonds (distance) C4'-P energy: -87.966 bonds (distance) P-C4' energy: -95.888 flat angles C4'-P-C4' energy: -121.800 flat angles P-C4'-P energy: -84.419 tors. eta vs tors. theta energy: -178.082 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1909.545577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.545577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.613301 (E_RNA) where: Base-Base interactions energy: -1355.748 where: short stacking energy: -542.842 Base-Backbone interact. energy: -1.155 local terms energy: -553.710108 where: bonds (distance) C4'-P energy: -102.687 bonds (distance) P-C4' energy: -95.138 flat angles C4'-P-C4' energy: -106.099 flat angles P-C4'-P energy: -84.139 tors. eta vs tors. theta energy: -165.647 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1798.291543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.291543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.089653 (E_RNA) where: Base-Base interactions energy: -1296.354 where: short stacking energy: -524.572 Base-Backbone interact. energy: -0.343 local terms energy: -503.393075 where: bonds (distance) C4'-P energy: -85.194 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -109.604 flat angles P-C4'-P energy: -69.004 tors. eta vs tors. theta energy: -161.399 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1797.561603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.561603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.476738 (E_RNA) where: Base-Base interactions energy: -1275.181 where: short stacking energy: -517.305 Base-Backbone interact. energy: -1.105 local terms energy: -522.190468 where: bonds (distance) C4'-P energy: -87.926 bonds (distance) P-C4' energy: -80.402 flat angles C4'-P-C4' energy: -110.027 flat angles P-C4'-P energy: -80.586 tors. eta vs tors. theta energy: -163.250 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1771.724182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.724182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.559473 (E_RNA) where: Base-Base interactions energy: -1265.554 where: short stacking energy: -503.603 Base-Backbone interact. energy: -1.093 local terms energy: -506.912809 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -102.300 flat angles C4'-P-C4' energy: -104.919 flat angles P-C4'-P energy: -68.919 tors. eta vs tors. theta energy: -150.198 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1724.584594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.584594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.936026 (E_RNA) where: Base-Base interactions energy: -1237.633 where: short stacking energy: -486.256 Base-Backbone interact. energy: 1.065 local terms energy: -489.367919 where: bonds (distance) C4'-P energy: -84.275 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -103.691 flat angles P-C4'-P energy: -70.647 tors. eta vs tors. theta energy: -153.813 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1726.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.679930 (E_RNA) where: Base-Base interactions energy: -1252.280 where: short stacking energy: -481.274 Base-Backbone interact. energy: -0.494 local terms energy: -475.905138 where: bonds (distance) C4'-P energy: -79.355 bonds (distance) P-C4' energy: -80.425 flat angles C4'-P-C4' energy: -99.883 flat angles P-C4'-P energy: -66.117 tors. eta vs tors. theta energy: -150.125 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1656.583329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.583329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.233894 (E_RNA) where: Base-Base interactions energy: -1192.093 where: short stacking energy: -468.990 Base-Backbone interact. energy: -0.269 local terms energy: -465.872413 where: bonds (distance) C4'-P energy: -77.309 bonds (distance) P-C4' energy: -89.649 flat angles C4'-P-C4' energy: -98.903 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -141.045 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1647.427000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.427000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.230386 (E_RNA) where: Base-Base interactions energy: -1201.267 where: short stacking energy: -479.559 Base-Backbone interact. energy: -0.690 local terms energy: -448.273654 where: bonds (distance) C4'-P energy: -70.464 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -92.530 flat angles P-C4'-P energy: -57.761 tors. eta vs tors. theta energy: -155.074 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1930.584485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.584485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.627283 (E_RNA) where: Base-Base interactions energy: -1364.489 where: short stacking energy: -563.541 Base-Backbone interact. energy: -1.388 local terms energy: -565.750496 where: bonds (distance) C4'-P energy: -101.818 bonds (distance) P-C4' energy: -98.608 flat angles C4'-P-C4' energy: -108.840 flat angles P-C4'-P energy: -88.118 tors. eta vs tors. theta energy: -168.367 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1932.765690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.765690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.497112 (E_RNA) where: Base-Base interactions energy: -1373.164 where: short stacking energy: -558.309 Base-Backbone interact. energy: 0.427 local terms energy: -561.759395 where: bonds (distance) C4'-P energy: -91.905 bonds (distance) P-C4' energy: -91.438 flat angles C4'-P-C4' energy: -115.274 flat angles P-C4'-P energy: -88.795 tors. eta vs tors. theta energy: -174.348 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1898.814225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.814225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.819906 (E_RNA) where: Base-Base interactions energy: -1362.845 where: short stacking energy: -554.691 Base-Backbone interact. energy: 0.652 local terms energy: -537.626939 where: bonds (distance) C4'-P energy: -83.664 bonds (distance) P-C4' energy: -94.439 flat angles C4'-P-C4' energy: -120.475 flat angles P-C4'-P energy: -76.856 tors. eta vs tors. theta energy: -162.193 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1824.273600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.273600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.752008 (E_RNA) where: Base-Base interactions energy: -1289.435 where: short stacking energy: -522.637 Base-Backbone interact. energy: -0.141 local terms energy: -536.175218 where: bonds (distance) C4'-P energy: -90.587 bonds (distance) P-C4' energy: -97.674 flat angles C4'-P-C4' energy: -111.078 flat angles P-C4'-P energy: -75.815 tors. eta vs tors. theta energy: -161.021 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1811.763809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.763809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.936980 (E_RNA) where: Base-Base interactions energy: -1307.782 where: short stacking energy: -527.038 Base-Backbone interact. energy: 0.427 local terms energy: -505.582462 where: bonds (distance) C4'-P energy: -79.045 bonds (distance) P-C4' energy: -81.973 flat angles C4'-P-C4' energy: -115.843 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -160.342 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1818.971886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.971886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.938493 (E_RNA) where: Base-Base interactions energy: -1324.112 where: short stacking energy: -537.370 Base-Backbone interact. energy: -0.431 local terms energy: -495.396149 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -87.519 flat angles C4'-P-C4' energy: -103.681 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -167.428 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1729.691438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.691438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.850494 (E_RNA) where: Base-Base interactions energy: -1247.819 where: short stacking energy: -490.392 Base-Backbone interact. energy: -0.713 local terms energy: -482.318726 where: bonds (distance) C4'-P energy: -79.161 bonds (distance) P-C4' energy: -81.251 flat angles C4'-P-C4' energy: -100.337 flat angles P-C4'-P energy: -63.691 tors. eta vs tors. theta energy: -157.879 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1698.931269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.931269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.553394 (E_RNA) where: Base-Base interactions energy: -1217.627 where: short stacking energy: -474.836 Base-Backbone interact. energy: -1.488 local terms energy: -481.438164 where: bonds (distance) C4'-P energy: -76.120 bonds (distance) P-C4' energy: -87.882 flat angles C4'-P-C4' energy: -101.361 flat angles P-C4'-P energy: -66.217 tors. eta vs tors. theta energy: -149.858 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1673.376607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.376607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.532496 (E_RNA) where: Base-Base interactions energy: -1218.510 where: short stacking energy: -495.351 Base-Backbone interact. energy: 1.100 local terms energy: -458.122639 where: bonds (distance) C4'-P energy: -73.909 bonds (distance) P-C4' energy: -67.637 flat angles C4'-P-C4' energy: -96.802 flat angles P-C4'-P energy: -62.502 tors. eta vs tors. theta energy: -157.273 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1608.015787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.015787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.381001 (E_RNA) where: Base-Base interactions energy: -1181.649 where: short stacking energy: -458.673 Base-Backbone interact. energy: -0.860 local terms energy: -426.871573 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -95.551 flat angles P-C4'-P energy: -58.634 tors. eta vs tors. theta energy: -139.821 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1982.058924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.058924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.002922 (E_RNA) where: Base-Base interactions energy: -1416.368 where: short stacking energy: -582.938 Base-Backbone interact. energy: -1.116 local terms energy: -565.519445 where: bonds (distance) C4'-P energy: -81.063 bonds (distance) P-C4' energy: -96.356 flat angles C4'-P-C4' energy: -117.542 flat angles P-C4'-P energy: -86.560 tors. eta vs tors. theta energy: -183.998 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1914.532728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.532728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.325936 (E_RNA) where: Base-Base interactions energy: -1354.354 where: short stacking energy: -551.483 Base-Backbone interact. energy: -0.161 local terms energy: -560.811033 where: bonds (distance) C4'-P energy: -106.370 bonds (distance) P-C4' energy: -96.978 flat angles C4'-P-C4' energy: -107.113 flat angles P-C4'-P energy: -79.044 tors. eta vs tors. theta energy: -171.306 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1878.500879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.500879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.074234 (E_RNA) where: Base-Base interactions energy: -1351.570 where: short stacking energy: -553.096 Base-Backbone interact. energy: -0.627 local terms energy: -527.877551 where: bonds (distance) C4'-P energy: -105.061 bonds (distance) P-C4' energy: -80.989 flat angles C4'-P-C4' energy: -104.892 flat angles P-C4'-P energy: -67.526 tors. eta vs tors. theta energy: -169.409 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1833.336925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.336925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.388897 (E_RNA) where: Base-Base interactions energy: -1286.874 where: short stacking energy: -515.043 Base-Backbone interact. energy: -0.787 local terms energy: -546.727218 where: bonds (distance) C4'-P energy: -92.041 bonds (distance) P-C4' energy: -105.769 flat angles C4'-P-C4' energy: -106.427 flat angles P-C4'-P energy: -79.356 tors. eta vs tors. theta energy: -163.135 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1785.729045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.729045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.692574 (E_RNA) where: Base-Base interactions energy: -1282.548 where: short stacking energy: -511.474 Base-Backbone interact. energy: -0.741 local terms energy: -504.403008 where: bonds (distance) C4'-P energy: -85.283 bonds (distance) P-C4' energy: -95.452 flat angles C4'-P-C4' energy: -98.408 flat angles P-C4'-P energy: -67.167 tors. eta vs tors. theta energy: -158.093 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1767.500492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.500492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.737651 (E_RNA) where: Base-Base interactions energy: -1266.739 where: short stacking energy: -501.217 Base-Backbone interact. energy: -2.699 local terms energy: -499.299907 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -83.763 flat angles C4'-P-C4' energy: -108.448 flat angles P-C4'-P energy: -72.698 tors. eta vs tors. theta energy: -156.870 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1725.465375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.465375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.680845 (E_RNA) where: Base-Base interactions energy: -1263.324 where: short stacking energy: -493.453 Base-Backbone interact. energy: -0.617 local terms energy: -462.739489 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -109.740 flat angles P-C4'-P energy: -72.997 tors. eta vs tors. theta energy: -156.132 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1683.833473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.833473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.084761 (E_RNA) where: Base-Base interactions energy: -1206.066 where: short stacking energy: -469.732 Base-Backbone interact. energy: 2.681 local terms energy: -482.699586 where: bonds (distance) C4'-P energy: -90.584 bonds (distance) P-C4' energy: -88.902 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -62.912 tors. eta vs tors. theta energy: -151.476 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1671.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.059603 (E_RNA) where: Base-Base interactions energy: -1210.940 where: short stacking energy: -467.505 Base-Backbone interact. energy: -0.110 local terms energy: -462.009422 where: bonds (distance) C4'-P energy: -78.321 bonds (distance) P-C4' energy: -72.611 flat angles C4'-P-C4' energy: -98.432 flat angles P-C4'-P energy: -66.894 tors. eta vs tors. theta energy: -145.752 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1608.554281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.554281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.276280 (E_RNA) where: Base-Base interactions energy: -1159.061 where: short stacking energy: -454.942 Base-Backbone interact. energy: -1.568 local terms energy: -451.646852 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -77.372 flat angles C4'-P-C4' energy: -88.692 flat angles P-C4'-P energy: -61.652 tors. eta vs tors. theta energy: -141.298 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1965.635995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.635995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.743652 (E_RNA) where: Base-Base interactions energy: -1400.377 where: short stacking energy: -580.367 Base-Backbone interact. energy: 1.023 local terms energy: -567.389850 where: bonds (distance) C4'-P energy: -96.928 bonds (distance) P-C4' energy: -94.957 flat angles C4'-P-C4' energy: -117.064 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -178.852 Dist. restrs. and SS energy: 1.108 (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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1902.440863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.440863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.167784 (E_RNA) where: Base-Base interactions energy: -1351.209 where: short stacking energy: -547.646 Base-Backbone interact. energy: -1.484 local terms energy: -551.475433 where: bonds (distance) C4'-P energy: -102.042 bonds (distance) P-C4' energy: -84.043 flat angles C4'-P-C4' energy: -112.972 flat angles P-C4'-P energy: -89.490 tors. eta vs tors. theta energy: -162.928 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1870.186308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.186308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.423186 (E_RNA) where: Base-Base interactions energy: -1332.467 where: short stacking energy: -535.328 Base-Backbone interact. energy: -1.402 local terms energy: -537.554242 where: bonds (distance) C4'-P energy: -75.203 bonds (distance) P-C4' energy: -99.600 flat angles C4'-P-C4' energy: -112.510 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -166.597 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1847.176659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.176659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.989889 (E_RNA) where: Base-Base interactions energy: -1314.702 where: short stacking energy: -537.500 Base-Backbone interact. energy: -0.013 local terms energy: -533.274406 where: bonds (distance) C4'-P energy: -89.666 bonds (distance) P-C4' energy: -98.229 flat angles C4'-P-C4' energy: -99.678 flat angles P-C4'-P energy: -78.558 tors. eta vs tors. theta energy: -167.143 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1780.838221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.838221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.618691 (E_RNA) where: Base-Base interactions energy: -1278.690 where: short stacking energy: -520.839 Base-Backbone interact. energy: -0.109 local terms energy: -503.819283 where: bonds (distance) C4'-P energy: -74.315 bonds (distance) P-C4' energy: -92.634 flat angles C4'-P-C4' energy: -102.657 flat angles P-C4'-P energy: -71.787 tors. eta vs tors. theta energy: -162.426 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1763.229299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.229299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.565382 (E_RNA) where: Base-Base interactions energy: -1253.303 where: short stacking energy: -487.381 Base-Backbone interact. energy: -0.397 local terms energy: -510.866000 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -84.064 flat angles C4'-P-C4' energy: -107.187 flat angles P-C4'-P energy: -79.417 tors. eta vs tors. theta energy: -154.446 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1748.732562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.732562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.203863 (E_RNA) where: Base-Base interactions energy: -1225.579 where: short stacking energy: -481.021 Base-Backbone interact. energy: 0.155 local terms energy: -524.780002 where: bonds (distance) C4'-P energy: -96.467 bonds (distance) P-C4' energy: -79.133 flat angles C4'-P-C4' energy: -107.946 flat angles P-C4'-P energy: -81.643 tors. eta vs tors. theta energy: -159.592 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1697.837176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.837176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.967231 (E_RNA) where: Base-Base interactions energy: -1228.122 where: short stacking energy: -482.998 Base-Backbone interact. energy: 3.587 local terms energy: -475.431528 where: bonds (distance) C4'-P energy: -80.705 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -104.367 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -152.950 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1677.477029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.477029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.120949 (E_RNA) where: Base-Base interactions energy: -1209.172 where: short stacking energy: -485.726 Base-Backbone interact. energy: -0.372 local terms energy: -470.577361 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -94.678 flat angles C4'-P-C4' energy: -99.600 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -156.500 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1622.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.136756 (E_RNA) where: Base-Base interactions energy: -1169.357 where: short stacking energy: -457.586 Base-Backbone interact. energy: -0.581 local terms energy: -455.198186 where: bonds (distance) C4'-P energy: -81.757 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -95.639 flat angles P-C4'-P energy: -67.862 tors. eta vs tors. theta energy: -139.003 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1968.930707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.930707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.172797 (E_RNA) where: Base-Base interactions energy: -1395.936 where: short stacking energy: -560.569 Base-Backbone interact. energy: -1.094 local terms energy: -573.142548 where: bonds (distance) C4'-P energy: -99.920 bonds (distance) P-C4' energy: -90.160 flat angles C4'-P-C4' energy: -125.239 flat angles P-C4'-P energy: -80.977 tors. eta vs tors. theta energy: -176.847 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1911.143170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.143170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.113144 (E_RNA) where: Base-Base interactions energy: -1355.338 where: short stacking energy: -561.850 Base-Backbone interact. energy: -0.474 local terms energy: -556.301920 where: bonds (distance) C4'-P energy: -88.802 bonds (distance) P-C4' energy: -92.923 flat angles C4'-P-C4' energy: -116.241 flat angles P-C4'-P energy: -85.520 tors. eta vs tors. theta energy: -172.816 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1847.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.393352 (E_RNA) where: Base-Base interactions energy: -1297.363 where: short stacking energy: -531.903 Base-Backbone interact. energy: -0.014 local terms energy: -551.017251 where: bonds (distance) C4'-P energy: -91.717 bonds (distance) P-C4' energy: -92.700 flat angles C4'-P-C4' energy: -118.094 flat angles P-C4'-P energy: -86.024 tors. eta vs tors. theta energy: -162.482 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1831.074758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.074758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.620167 (E_RNA) where: Base-Base interactions energy: -1296.231 where: short stacking energy: -527.047 Base-Backbone interact. energy: -1.063 local terms energy: -535.326345 where: bonds (distance) C4'-P energy: -81.175 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -118.550 flat angles P-C4'-P energy: -73.590 tors. eta vs tors. theta energy: -170.365 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1782.514607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.514607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.818756 (E_RNA) where: Base-Base interactions energy: -1266.633 where: short stacking energy: -500.717 Base-Backbone interact. energy: -0.519 local terms energy: -516.666241 where: bonds (distance) C4'-P energy: -85.763 bonds (distance) P-C4' energy: -95.169 flat angles C4'-P-C4' energy: -111.583 flat angles P-C4'-P energy: -69.732 tors. eta vs tors. theta energy: -154.419 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1733.181731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.181731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.122999 (E_RNA) where: Base-Base interactions energy: -1238.111 where: short stacking energy: -489.547 Base-Backbone interact. energy: -2.264 local terms energy: -494.748199 where: bonds (distance) C4'-P energy: -73.841 bonds (distance) P-C4' energy: -90.001 flat angles C4'-P-C4' energy: -107.336 flat angles P-C4'-P energy: -75.611 tors. eta vs tors. theta energy: -147.958 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1758.428755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.428755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.454559 (E_RNA) where: Base-Base interactions energy: -1262.586 where: short stacking energy: -506.469 Base-Backbone interact. energy: -0.459 local terms energy: -496.410160 where: bonds (distance) C4'-P energy: -80.994 bonds (distance) P-C4' energy: -72.960 flat angles C4'-P-C4' energy: -105.947 flat angles P-C4'-P energy: -72.731 tors. eta vs tors. theta energy: -163.778 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1724.979991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.979991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.710534 (E_RNA) where: Base-Base interactions energy: -1277.473 where: short stacking energy: -504.886 Base-Backbone interact. energy: 1.845 local terms energy: -451.082148 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -76.718 flat angles C4'-P-C4' energy: -99.069 flat angles P-C4'-P energy: -66.927 tors. eta vs tors. theta energy: -151.718 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1644.394762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.394762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.765117 (E_RNA) where: Base-Base interactions energy: -1197.528 where: short stacking energy: -453.232 Base-Backbone interact. energy: -1.164 local terms energy: -447.072476 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -92.816 flat angles C4'-P-C4' energy: -96.464 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -135.739 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1624.644033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.644033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.112589 (E_RNA) where: Base-Base interactions energy: -1183.789 where: short stacking energy: -467.877 Base-Backbone interact. energy: -1.090 local terms energy: -441.233404 where: bonds (distance) C4'-P energy: -80.516 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -92.332 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -136.351 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1968.305955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.305955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.116101 (E_RNA) where: Base-Base interactions energy: -1392.475 where: short stacking energy: -575.197 Base-Backbone interact. energy: -0.918 local terms energy: -575.722843 where: bonds (distance) C4'-P energy: -99.666 bonds (distance) P-C4' energy: -98.133 flat angles C4'-P-C4' energy: -110.720 flat angles P-C4'-P energy: -89.709 tors. eta vs tors. theta energy: -177.495 Dist. restrs. and SS energy: 0.810 (S_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: 261 Temperature: 0.950000 Total energy: -1903.360349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.360349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.249660 (E_RNA) where: Base-Base interactions energy: -1354.992 where: short stacking energy: -566.083 Base-Backbone interact. energy: 1.855 local terms energy: -551.112442 where: bonds (distance) C4'-P energy: -92.553 bonds (distance) P-C4' energy: -88.438 flat angles C4'-P-C4' energy: -114.969 flat angles P-C4'-P energy: -74.497 tors. eta vs tors. theta energy: -180.655 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1851.014955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.014955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.474665 (E_RNA) where: Base-Base interactions energy: -1325.240 where: short stacking energy: -544.263 Base-Backbone interact. energy: -0.353 local terms energy: -526.881829 where: bonds (distance) C4'-P energy: -83.542 bonds (distance) P-C4' energy: -87.556 flat angles C4'-P-C4' energy: -113.576 flat angles P-C4'-P energy: -79.166 tors. eta vs tors. theta energy: -163.042 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1819.145523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.145523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.865273 (E_RNA) where: Base-Base interactions energy: -1290.362 where: short stacking energy: -518.016 Base-Backbone interact. energy: -1.378 local terms energy: -528.125062 where: bonds (distance) C4'-P energy: -82.911 bonds (distance) P-C4' energy: -100.115 flat angles C4'-P-C4' energy: -111.551 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -162.535 Dist. restrs. and SS energy: 0.720 (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: 261 Temperature: 1.100000 Total energy: -1790.384135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.384135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.247769 (E_RNA) where: Base-Base interactions energy: -1263.479 where: short stacking energy: -511.809 Base-Backbone interact. energy: 4.446 local terms energy: -533.214484 where: bonds (distance) C4'-P energy: -97.166 bonds (distance) P-C4' energy: -92.664 flat angles C4'-P-C4' energy: -103.187 flat angles P-C4'-P energy: -75.154 tors. eta vs tors. theta energy: -165.043 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1756.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.423698 (E_RNA) where: Base-Base interactions energy: -1254.528 where: short stacking energy: -507.335 Base-Backbone interact. energy: -0.475 local terms energy: -502.421137 where: bonds (distance) C4'-P energy: -78.841 bonds (distance) P-C4' energy: -89.213 flat angles C4'-P-C4' energy: -107.551 flat angles P-C4'-P energy: -74.930 tors. eta vs tors. theta energy: -151.886 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1753.974253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.974253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.028387 (E_RNA) where: Base-Base interactions energy: -1269.484 where: short stacking energy: -511.238 Base-Backbone interact. energy: 0.067 local terms energy: -486.611732 where: bonds (distance) C4'-P energy: -85.528 bonds (distance) P-C4' energy: -75.770 flat angles C4'-P-C4' energy: -97.452 flat angles P-C4'-P energy: -69.370 tors. eta vs tors. theta energy: -158.492 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1688.591006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.935885 (E_RNA) where: Base-Base interactions energy: -1220.466 where: short stacking energy: -489.072 Base-Backbone interact. energy: -0.137 local terms energy: -469.332843 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -102.550 flat angles P-C4'-P energy: -73.690 tors. eta vs tors. theta energy: -143.586 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1631.820120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.820120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.932638 (E_RNA) where: Base-Base interactions energy: -1191.835 where: short stacking energy: -470.049 Base-Backbone interact. energy: -1.912 local terms energy: -440.185151 where: bonds (distance) C4'-P energy: -79.366 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -96.099 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -142.684 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1642.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.005862 (E_RNA) where: Base-Base interactions energy: -1205.107 where: short stacking energy: -463.602 Base-Backbone interact. energy: -0.747 local terms energy: -438.151632 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -71.975 flat angles C4'-P-C4' energy: -87.535 flat angles P-C4'-P energy: -74.865 tors. eta vs tors. theta energy: -143.705 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1945.679411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.679411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.494297 (E_RNA) where: Base-Base interactions energy: -1366.816 where: short stacking energy: -554.430 Base-Backbone interact. energy: 0.297 local terms energy: -579.975889 where: bonds (distance) C4'-P energy: -101.902 bonds (distance) P-C4' energy: -105.250 flat angles C4'-P-C4' energy: -124.324 flat angles P-C4'-P energy: -78.094 tors. eta vs tors. theta energy: -170.406 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1958.571801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.571801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.504080 (E_RNA) where: Base-Base interactions energy: -1368.903 where: short stacking energy: -563.212 Base-Backbone interact. energy: -0.738 local terms energy: -589.863222 where: bonds (distance) C4'-P energy: -101.483 bonds (distance) P-C4' energy: -95.921 flat angles C4'-P-C4' energy: -125.513 flat angles P-C4'-P energy: -86.565 tors. eta vs tors. theta energy: -180.381 Dist. restrs. and SS energy: 0.932 (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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1873.883253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.883253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.553111 (E_RNA) where: Base-Base interactions energy: -1348.842 where: short stacking energy: -555.081 Base-Backbone interact. energy: 0.226 local terms energy: -525.937370 where: bonds (distance) C4'-P energy: -92.108 bonds (distance) P-C4' energy: -84.468 flat angles C4'-P-C4' energy: -104.304 flat angles P-C4'-P energy: -75.390 tors. eta vs tors. theta energy: -169.667 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1821.407837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.407837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.260536 (E_RNA) where: Base-Base interactions energy: -1307.156 where: short stacking energy: -514.055 Base-Backbone interact. energy: 1.247 local terms energy: -516.351540 where: bonds (distance) C4'-P energy: -90.233 bonds (distance) P-C4' energy: -91.242 flat angles C4'-P-C4' energy: -107.558 flat angles P-C4'-P energy: -77.632 tors. eta vs tors. theta energy: -149.687 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1807.685927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.685927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.504108 (E_RNA) where: Base-Base interactions energy: -1285.620 where: short stacking energy: -522.048 Base-Backbone interact. energy: 0.056 local terms energy: -523.939717 where: bonds (distance) C4'-P energy: -87.071 bonds (distance) P-C4' energy: -94.345 flat angles C4'-P-C4' energy: -101.361 flat angles P-C4'-P energy: -80.212 tors. eta vs tors. theta energy: -160.952 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1756.762930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.762930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.353936 (E_RNA) where: Base-Base interactions energy: -1270.471 where: short stacking energy: -498.117 Base-Backbone interact. energy: -0.342 local terms energy: -487.540939 where: bonds (distance) C4'-P energy: -82.376 bonds (distance) P-C4' energy: -72.440 flat angles C4'-P-C4' energy: -109.230 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -157.188 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1743.844194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.844194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.308533 (E_RNA) where: Base-Base interactions energy: -1262.867 where: short stacking energy: -511.866 Base-Backbone interact. energy: -0.186 local terms energy: -482.255561 where: bonds (distance) C4'-P energy: -86.923 bonds (distance) P-C4' energy: -76.718 flat angles C4'-P-C4' energy: -98.807 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -150.984 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1724.167141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.167141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.557308 (E_RNA) where: Base-Base interactions energy: -1237.087 where: short stacking energy: -483.833 Base-Backbone interact. energy: 3.682 local terms energy: -493.152435 where: bonds (distance) C4'-P energy: -86.105 bonds (distance) P-C4' energy: -83.145 flat angles C4'-P-C4' energy: -107.167 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -154.624 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1639.169964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.169964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.683288 (E_RNA) where: Base-Base interactions energy: -1200.555 where: short stacking energy: -462.568 Base-Backbone interact. energy: -1.058 local terms energy: -439.069751 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -63.470 tors. eta vs tors. theta energy: -151.921 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1626.123057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.246132 (E_RNA) where: Base-Base interactions energy: -1174.128 where: short stacking energy: -458.316 Base-Backbone interact. energy: -0.474 local terms energy: -454.644738 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -87.362 flat angles C4'-P-C4' energy: -89.333 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -146.329 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1946.418128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.418128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.726072 (E_RNA) where: Base-Base interactions energy: -1373.336 where: short stacking energy: -570.963 Base-Backbone interact. energy: -0.209 local terms energy: -574.180387 where: bonds (distance) C4'-P energy: -98.367 bonds (distance) P-C4' energy: -92.339 flat angles C4'-P-C4' energy: -115.925 flat angles P-C4'-P energy: -87.518 tors. eta vs tors. theta energy: -180.031 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1946.724127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.724127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.005315 (E_RNA) where: Base-Base interactions energy: -1388.927 where: short stacking energy: -566.316 Base-Backbone interact. energy: -0.718 local terms energy: -558.360264 where: bonds (distance) C4'-P energy: -100.217 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -109.745 flat angles P-C4'-P energy: -78.348 tors. eta vs tors. theta energy: -179.578 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1885.347063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.347063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.132528 (E_RNA) where: Base-Base interactions energy: -1330.375 where: short stacking energy: -548.893 Base-Backbone interact. energy: -0.485 local terms energy: -556.271711 where: bonds (distance) C4'-P energy: -97.422 bonds (distance) P-C4' energy: -98.743 flat angles C4'-P-C4' energy: -111.793 flat angles P-C4'-P energy: -76.579 tors. eta vs tors. theta energy: -171.735 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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1840.232365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.232365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.015061 (E_RNA) where: Base-Base interactions energy: -1322.078 where: short stacking energy: -538.721 Base-Backbone interact. energy: 0.678 local terms energy: -519.615450 where: bonds (distance) C4'-P energy: -78.002 bonds (distance) P-C4' energy: -87.716 flat angles C4'-P-C4' energy: -108.993 flat angles P-C4'-P energy: -81.960 tors. eta vs tors. theta energy: -162.945 Dist. restrs. and SS energy: 0.783 (S_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: 263 Temperature: 1.100000 Total energy: -1805.090116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.090116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.742345 (E_RNA) where: Base-Base interactions energy: -1288.188 where: short stacking energy: -519.454 Base-Backbone interact. energy: -0.197 local terms energy: -518.357100 where: bonds (distance) C4'-P energy: -94.887 bonds (distance) P-C4' energy: -84.562 flat angles C4'-P-C4' energy: -100.721 flat angles P-C4'-P energy: -76.890 tors. eta vs tors. theta energy: -161.298 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1777.528942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.528942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.883752 (E_RNA) where: Base-Base interactions energy: -1257.612 where: short stacking energy: -509.737 Base-Backbone interact. energy: -0.929 local terms energy: -521.342928 where: bonds (distance) C4'-P energy: -84.442 bonds (distance) P-C4' energy: -94.194 flat angles C4'-P-C4' energy: -99.461 flat angles P-C4'-P energy: -83.172 tors. eta vs tors. theta energy: -160.074 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1726.244224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.244224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.108448 (E_RNA) where: Base-Base interactions energy: -1260.674 where: short stacking energy: -497.986 Base-Backbone interact. energy: -1.855 local terms energy: -465.579560 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -79.490 flat angles C4'-P-C4' energy: -94.140 flat angles P-C4'-P energy: -73.822 tors. eta vs tors. theta energy: -156.585 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1707.482148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.482148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.854250 (E_RNA) where: Base-Base interactions energy: -1229.146 where: short stacking energy: -480.126 Base-Backbone interact. energy: -0.256 local terms energy: -479.452738 where: bonds (distance) C4'-P energy: -88.821 bonds (distance) P-C4' energy: -79.410 flat angles C4'-P-C4' energy: -98.827 flat angles P-C4'-P energy: -65.338 tors. eta vs tors. theta energy: -147.057 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1662.998263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.998263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.754935 (E_RNA) where: Base-Base interactions energy: -1209.334 where: short stacking energy: -475.223 Base-Backbone interact. energy: -0.552 local terms energy: -454.868997 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -70.440 flat angles C4'-P-C4' energy: -95.324 flat angles P-C4'-P energy: -76.156 tors. eta vs tors. theta energy: -146.100 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1618.294866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.294866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.448719 (E_RNA) where: Base-Base interactions energy: -1174.651 where: short stacking energy: -468.721 Base-Backbone interact. energy: -1.214 local terms energy: -444.582971 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -148.569 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1969.676454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.676454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.770326 (E_RNA) where: Base-Base interactions energy: -1412.717 where: short stacking energy: -582.989 Base-Backbone interact. energy: -0.987 local terms energy: -557.066341 where: bonds (distance) C4'-P energy: -94.713 bonds (distance) P-C4' energy: -96.745 flat angles C4'-P-C4' energy: -118.036 flat angles P-C4'-P energy: -70.921 tors. eta vs tors. theta energy: -176.652 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1921.619799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.619799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.030548 (E_RNA) where: Base-Base interactions energy: -1354.038 where: short stacking energy: -550.217 Base-Backbone interact. energy: -0.615 local terms energy: -568.377821 where: bonds (distance) C4'-P energy: -108.182 bonds (distance) P-C4' energy: -82.239 flat angles C4'-P-C4' energy: -115.552 flat angles P-C4'-P energy: -85.702 tors. eta vs tors. theta energy: -176.702 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1841.271502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.271502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.480016 (E_RNA) where: Base-Base interactions energy: -1318.770 where: short stacking energy: -530.674 Base-Backbone interact. energy: -2.104 local terms energy: -521.606006 where: bonds (distance) C4'-P energy: -84.012 bonds (distance) P-C4' energy: -86.243 flat angles C4'-P-C4' energy: -114.199 flat angles P-C4'-P energy: -71.882 tors. eta vs tors. theta energy: -165.269 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1844.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.624046 (E_RNA) where: Base-Base interactions energy: -1300.408 where: short stacking energy: -524.217 Base-Backbone interact. energy: -0.377 local terms energy: -545.838814 where: bonds (distance) C4'-P energy: -94.025 bonds (distance) P-C4' energy: -98.486 flat angles C4'-P-C4' energy: -109.435 flat angles P-C4'-P energy: -74.145 tors. eta vs tors. theta energy: -169.748 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1803.384184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.384184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.417419 (E_RNA) where: Base-Base interactions energy: -1293.614 where: short stacking energy: -503.785 Base-Backbone interact. energy: 0.671 local terms energy: -511.474493 where: bonds (distance) C4'-P energy: -90.292 bonds (distance) P-C4' energy: -85.165 flat angles C4'-P-C4' energy: -104.131 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -160.115 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1755.290809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.290809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.198171 (E_RNA) where: Base-Base interactions energy: -1265.855 where: short stacking energy: -504.668 Base-Backbone interact. energy: -0.637 local terms energy: -489.706083 where: bonds (distance) C4'-P energy: -79.026 bonds (distance) P-C4' energy: -98.459 flat angles C4'-P-C4' energy: -95.854 flat angles P-C4'-P energy: -55.111 tors. eta vs tors. theta energy: -161.256 Dist. restrs. and SS energy: 0.907 (S_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: 264 Temperature: 1.200000 Total energy: -1754.548438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.548438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.269862 (E_RNA) where: Base-Base interactions energy: -1258.950 where: short stacking energy: -492.766 Base-Backbone interact. energy: -0.697 local terms energy: -496.623094 where: bonds (distance) C4'-P energy: -75.959 bonds (distance) P-C4' energy: -85.221 flat angles C4'-P-C4' energy: -103.593 flat angles P-C4'-P energy: -71.422 tors. eta vs tors. theta energy: -160.429 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1704.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.080929 (E_RNA) where: Base-Base interactions energy: -1236.086 where: short stacking energy: -468.730 Base-Backbone interact. energy: 1.155 local terms energy: -471.149298 where: bonds (distance) C4'-P energy: -79.585 bonds (distance) P-C4' energy: -84.081 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -145.961 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1641.868306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.868306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.488043 (E_RNA) where: Base-Base interactions energy: -1201.705 where: short stacking energy: -449.564 Base-Backbone interact. energy: 1.367 local terms energy: -444.150332 where: bonds (distance) C4'-P energy: -71.212 bonds (distance) P-C4' energy: -93.454 flat angles C4'-P-C4' energy: -89.885 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -137.605 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1626.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.932974 (E_RNA) where: Base-Base interactions energy: -1184.792 where: short stacking energy: -455.651 Base-Backbone interact. energy: -0.028 local terms energy: -444.113027 where: bonds (distance) C4'-P energy: -78.636 bonds (distance) P-C4' energy: -73.271 flat angles C4'-P-C4' energy: -86.719 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -145.090 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1959.398297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.398297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.024348 (E_RNA) where: Base-Base interactions energy: -1366.964 where: short stacking energy: -558.592 Base-Backbone interact. energy: -1.297 local terms energy: -591.762790 where: bonds (distance) C4'-P energy: -96.881 bonds (distance) P-C4' energy: -111.414 flat angles C4'-P-C4' energy: -115.612 flat angles P-C4'-P energy: -86.678 tors. eta vs tors. theta energy: -181.178 Dist. restrs. and SS energy: 0.626 (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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1927.332589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.332589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.371875 (E_RNA) where: Base-Base interactions energy: -1368.623 where: short stacking energy: -569.635 Base-Backbone interact. energy: -0.030 local terms energy: -559.718839 where: bonds (distance) C4'-P energy: -97.097 bonds (distance) P-C4' energy: -87.502 flat angles C4'-P-C4' energy: -119.406 flat angles P-C4'-P energy: -84.822 tors. eta vs tors. theta energy: -170.892 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1876.827971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.827971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.286308 (E_RNA) where: Base-Base interactions energy: -1329.163 where: short stacking energy: -532.585 Base-Backbone interact. energy: 0.073 local terms energy: -548.196289 where: bonds (distance) C4'-P energy: -94.260 bonds (distance) P-C4' energy: -105.360 flat angles C4'-P-C4' energy: -108.065 flat angles P-C4'-P energy: -79.199 tors. eta vs tors. theta energy: -161.312 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1847.743071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.743071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.648835 (E_RNA) where: Base-Base interactions energy: -1305.240 where: short stacking energy: -535.021 Base-Backbone interact. energy: -0.465 local terms energy: -543.943630 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -93.107 flat angles C4'-P-C4' energy: -119.663 flat angles P-C4'-P energy: -79.471 tors. eta vs tors. theta energy: -170.068 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1778.199394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.199394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.149313 (E_RNA) where: Base-Base interactions energy: -1293.178 where: short stacking energy: -513.763 Base-Backbone interact. energy: 1.402 local terms energy: -487.373682 where: bonds (distance) C4'-P energy: -81.518 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -99.820 flat angles P-C4'-P energy: -72.900 tors. eta vs tors. theta energy: -149.557 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1784.078684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.078684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.944561 (E_RNA) where: Base-Base interactions energy: -1261.056 where: short stacking energy: -500.088 Base-Backbone interact. energy: 0.796 local terms energy: -525.685258 where: bonds (distance) C4'-P energy: -91.159 bonds (distance) P-C4' energy: -87.743 flat angles C4'-P-C4' energy: -109.535 flat angles P-C4'-P energy: -74.130 tors. eta vs tors. theta energy: -163.117 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1742.957771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.957771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.454839 (E_RNA) where: Base-Base interactions energy: -1244.677 where: short stacking energy: -483.682 Base-Backbone interact. energy: -0.371 local terms energy: -499.407097 where: bonds (distance) C4'-P energy: -88.247 bonds (distance) P-C4' energy: -80.571 flat angles C4'-P-C4' energy: -101.573 flat angles P-C4'-P energy: -74.025 tors. eta vs tors. theta energy: -154.991 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1676.812661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.812661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.938163 (E_RNA) where: Base-Base interactions energy: -1213.869 where: short stacking energy: -483.013 Base-Backbone interact. energy: -0.653 local terms energy: -464.415798 where: bonds (distance) C4'-P energy: -79.363 bonds (distance) P-C4' energy: -83.892 flat angles C4'-P-C4' energy: -94.545 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -143.751 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1697.088641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.088641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.714271 (E_RNA) where: Base-Base interactions energy: -1233.923 where: short stacking energy: -486.462 Base-Backbone interact. energy: -0.216 local terms energy: -466.574924 where: bonds (distance) C4'-P energy: -82.025 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -92.618 flat angles P-C4'-P energy: -67.634 tors. eta vs tors. theta energy: -153.188 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1639.546203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.546203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.450611 (E_RNA) where: Base-Base interactions energy: -1185.097 where: short stacking energy: -472.723 Base-Backbone interact. energy: 1.043 local terms energy: -457.396839 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -97.862 flat angles P-C4'-P energy: -65.567 tors. eta vs tors. theta energy: -152.601 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1967.064280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.064280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.849320 (E_RNA) where: Base-Base interactions energy: -1392.840 where: short stacking energy: -567.675 Base-Backbone interact. energy: -0.643 local terms energy: -574.366463 where: bonds (distance) C4'-P energy: -99.587 bonds (distance) P-C4' energy: -97.198 flat angles C4'-P-C4' energy: -114.569 flat angles P-C4'-P energy: -83.965 tors. eta vs tors. theta energy: -179.048 Dist. restrs. and SS energy: 0.785 (S_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: 266 Temperature: 0.950000 Total energy: -1926.960125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.960125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.857029 (E_RNA) where: Base-Base interactions energy: -1370.621 where: short stacking energy: -563.755 Base-Backbone interact. energy: -0.439 local terms energy: -556.796823 where: bonds (distance) C4'-P energy: -87.486 bonds (distance) P-C4' energy: -91.999 flat angles C4'-P-C4' energy: -114.979 flat angles P-C4'-P energy: -90.383 tors. eta vs tors. theta energy: -171.950 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1866.645168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.645168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.969986 (E_RNA) where: Base-Base interactions energy: -1342.311 where: short stacking energy: -552.644 Base-Backbone interact. energy: 1.691 local terms energy: -527.350068 where: bonds (distance) C4'-P energy: -85.278 bonds (distance) P-C4' energy: -78.532 flat angles C4'-P-C4' energy: -115.079 flat angles P-C4'-P energy: -73.453 tors. eta vs tors. theta energy: -175.007 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1805.880239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.880239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.917010 (E_RNA) where: Base-Base interactions energy: -1276.791 where: short stacking energy: -522.615 Base-Backbone interact. energy: -0.485 local terms energy: -530.640424 where: bonds (distance) C4'-P energy: -98.890 bonds (distance) P-C4' energy: -90.483 flat angles C4'-P-C4' energy: -102.494 flat angles P-C4'-P energy: -79.624 tors. eta vs tors. theta energy: -159.149 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1792.071833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.071833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.963189 (E_RNA) where: Base-Base interactions energy: -1277.129 where: short stacking energy: -521.113 Base-Backbone interact. energy: 0.970 local terms energy: -517.805018 where: bonds (distance) C4'-P energy: -81.587 bonds (distance) P-C4' energy: -79.904 flat angles C4'-P-C4' energy: -113.700 flat angles P-C4'-P energy: -82.744 tors. eta vs tors. theta energy: -159.870 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1757.481517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.481517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.698408 (E_RNA) where: Base-Base interactions energy: -1268.745 where: short stacking energy: -498.506 Base-Backbone interact. energy: -0.033 local terms energy: -489.920687 where: bonds (distance) C4'-P energy: -79.640 bonds (distance) P-C4' energy: -95.366 flat angles C4'-P-C4' energy: -92.245 flat angles P-C4'-P energy: -74.071 tors. eta vs tors. theta energy: -148.598 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1733.057302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.057302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.420499 (E_RNA) where: Base-Base interactions energy: -1252.944 where: short stacking energy: -495.633 Base-Backbone interact. energy: -0.403 local terms energy: -481.072769 where: bonds (distance) C4'-P energy: -73.114 bonds (distance) P-C4' energy: -78.511 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -76.883 tors. eta vs tors. theta energy: -153.071 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1697.032471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.032471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.269420 (E_RNA) where: Base-Base interactions energy: -1229.075 where: short stacking energy: -488.637 Base-Backbone interact. energy: -0.708 local terms energy: -468.486144 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -75.905 flat angles C4'-P-C4' energy: -92.041 flat angles P-C4'-P energy: -72.711 tors. eta vs tors. theta energy: -155.914 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1680.936604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.936604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.653132 (E_RNA) where: Base-Base interactions energy: -1224.741 where: short stacking energy: -471.056 Base-Backbone interact. energy: -0.699 local terms energy: -458.212519 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -78.532 flat angles C4'-P-C4' energy: -108.998 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -155.016 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1634.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.940418 (E_RNA) where: Base-Base interactions energy: -1183.748 where: short stacking energy: -462.166 Base-Backbone interact. energy: 1.657 local terms energy: -454.849285 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -94.798 flat angles P-C4'-P energy: -69.261 tors. eta vs tors. theta energy: -148.850 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1973.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.883426 (E_RNA) where: Base-Base interactions energy: -1400.897 where: short stacking energy: -557.788 Base-Backbone interact. energy: -1.459 local terms energy: -572.527576 where: bonds (distance) C4'-P energy: -94.749 bonds (distance) P-C4' energy: -108.173 flat angles C4'-P-C4' energy: -107.905 flat angles P-C4'-P energy: -83.119 tors. eta vs tors. theta energy: -178.582 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1923.602765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.602765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.774513 (E_RNA) where: Base-Base interactions energy: -1367.314 where: short stacking energy: -575.690 Base-Backbone interact. energy: -0.300 local terms energy: -557.160951 where: bonds (distance) C4'-P energy: -94.794 bonds (distance) P-C4' energy: -83.283 flat angles C4'-P-C4' energy: -121.712 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -172.385 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1881.041451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.041451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.883367 (E_RNA) where: Base-Base interactions energy: -1318.107 where: short stacking energy: -530.854 Base-Backbone interact. energy: 0.989 local terms energy: -564.765184 where: bonds (distance) C4'-P energy: -98.077 bonds (distance) P-C4' energy: -101.858 flat angles C4'-P-C4' energy: -124.293 flat angles P-C4'-P energy: -77.103 tors. eta vs tors. theta energy: -163.434 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1859.914893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.914893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.824948 (E_RNA) where: Base-Base interactions energy: -1336.076 where: short stacking energy: -548.529 Base-Backbone interact. energy: -0.653 local terms energy: -524.095655 where: bonds (distance) C4'-P energy: -89.923 bonds (distance) P-C4' energy: -90.758 flat angles C4'-P-C4' energy: -106.958 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -159.886 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1793.969559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.969559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.170928 (E_RNA) where: Base-Base interactions energy: -1302.703 where: short stacking energy: -519.861 Base-Backbone interact. energy: -0.379 local terms energy: -492.088918 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -90.834 flat angles C4'-P-C4' energy: -99.629 flat angles P-C4'-P energy: -70.352 tors. eta vs tors. theta energy: -160.070 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1755.786738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.786738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.543285 (E_RNA) where: Base-Base interactions energy: -1268.516 where: short stacking energy: -493.445 Base-Backbone interact. energy: -0.585 local terms energy: -488.441701 where: bonds (distance) C4'-P energy: -75.461 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -105.258 flat angles P-C4'-P energy: -80.390 tors. eta vs tors. theta energy: -146.166 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1733.815503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.815503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.435342 (E_RNA) where: Base-Base interactions energy: -1250.077 where: short stacking energy: -499.615 Base-Backbone interact. energy: -1.228 local terms energy: -485.130554 where: bonds (distance) C4'-P energy: -70.162 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -102.704 flat angles P-C4'-P energy: -75.476 tors. eta vs tors. theta energy: -157.431 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1693.625486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.625486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.323051 (E_RNA) where: Base-Base interactions energy: -1228.924 where: short stacking energy: -474.069 Base-Backbone interact. energy: 0.714 local terms energy: -467.113189 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -76.979 flat angles C4'-P-C4' energy: -99.452 flat angles P-C4'-P energy: -62.616 tors. eta vs tors. theta energy: -147.198 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1694.805970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.805970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.482556 (E_RNA) where: Base-Base interactions energy: -1208.406 where: short stacking energy: -472.501 Base-Backbone interact. energy: 2.795 local terms energy: -490.871565 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -73.681 flat angles C4'-P-C4' energy: -106.362 flat angles P-C4'-P energy: -75.985 tors. eta vs tors. theta energy: -152.017 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1633.002822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.002822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.501610 (E_RNA) where: Base-Base interactions energy: -1188.249 where: short stacking energy: -457.864 Base-Backbone interact. energy: -0.614 local terms energy: -445.638200 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -86.616 flat angles P-C4'-P energy: -68.795 tors. eta vs tors. theta energy: -138.276 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1941.564018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.564018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.625448 (E_RNA) where: Base-Base interactions energy: -1384.244 where: short stacking energy: -555.464 Base-Backbone interact. energy: -0.548 local terms energy: -557.834143 where: bonds (distance) C4'-P energy: -105.642 bonds (distance) P-C4' energy: -94.083 flat angles C4'-P-C4' energy: -105.446 flat angles P-C4'-P energy: -80.106 tors. eta vs tors. theta energy: -172.556 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1924.967983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.967983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.566995 (E_RNA) where: Base-Base interactions energy: -1350.674 where: short stacking energy: -563.011 Base-Backbone interact. energy: -0.516 local terms energy: -575.377114 where: bonds (distance) C4'-P energy: -94.046 bonds (distance) P-C4' energy: -108.236 flat angles C4'-P-C4' energy: -116.781 flat angles P-C4'-P energy: -87.108 tors. eta vs tors. theta energy: -169.207 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1863.512988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.512988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.337952 (E_RNA) where: Base-Base interactions energy: -1314.999 where: short stacking energy: -535.237 Base-Backbone interact. energy: -1.312 local terms energy: -549.026834 where: bonds (distance) C4'-P energy: -86.141 bonds (distance) P-C4' energy: -91.127 flat angles C4'-P-C4' energy: -114.511 flat angles P-C4'-P energy: -82.747 tors. eta vs tors. theta energy: -174.501 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1847.923839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.923839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.036376 (E_RNA) where: Base-Base interactions energy: -1319.887 where: short stacking energy: -533.086 Base-Backbone interact. energy: -0.149 local terms energy: -529.000236 where: bonds (distance) C4'-P energy: -96.382 bonds (distance) P-C4' energy: -89.505 flat angles C4'-P-C4' energy: -108.710 flat angles P-C4'-P energy: -68.114 tors. eta vs tors. theta energy: -166.289 Dist. restrs. and SS energy: 1.113 (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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1824.416910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.416910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.787238 (E_RNA) where: Base-Base interactions energy: -1301.791 where: short stacking energy: -517.661 Base-Backbone interact. energy: -0.567 local terms energy: -523.429409 where: bonds (distance) C4'-P energy: -89.247 bonds (distance) P-C4' energy: -90.983 flat angles C4'-P-C4' energy: -104.356 flat angles P-C4'-P energy: -74.665 tors. eta vs tors. theta energy: -164.177 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1764.265977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.265977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.535312 (E_RNA) where: Base-Base interactions energy: -1260.886 where: short stacking energy: -497.529 Base-Backbone interact. energy: -0.611 local terms energy: -504.038168 where: bonds (distance) C4'-P energy: -88.668 bonds (distance) P-C4' energy: -84.717 flat angles C4'-P-C4' energy: -107.245 flat angles P-C4'-P energy: -65.855 tors. eta vs tors. theta energy: -157.553 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1724.925640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.925640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.203637 (E_RNA) where: Base-Base interactions energy: -1236.147 where: short stacking energy: -481.320 Base-Backbone interact. energy: 0.122 local terms energy: -491.178994 where: bonds (distance) C4'-P energy: -88.403 bonds (distance) P-C4' energy: -84.517 flat angles C4'-P-C4' energy: -102.145 flat angles P-C4'-P energy: -65.691 tors. eta vs tors. theta energy: -150.424 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1716.975358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.975358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.633228 (E_RNA) where: Base-Base interactions energy: -1264.055 where: short stacking energy: -493.325 Base-Backbone interact. energy: -0.514 local terms energy: -454.064524 where: bonds (distance) C4'-P energy: -72.080 bonds (distance) P-C4' energy: -75.017 flat angles C4'-P-C4' energy: -100.867 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -150.121 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1644.053420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.053420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.027863 (E_RNA) where: Base-Base interactions energy: -1170.559 where: short stacking energy: -459.967 Base-Backbone interact. energy: -1.170 local terms energy: -476.298632 where: bonds (distance) C4'-P energy: -73.862 bonds (distance) P-C4' energy: -86.586 flat angles C4'-P-C4' energy: -102.307 flat angles P-C4'-P energy: -67.236 tors. eta vs tors. theta energy: -146.308 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1636.571208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.571208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.762299 (E_RNA) where: Base-Base interactions energy: -1203.874 where: short stacking energy: -455.581 Base-Backbone interact. energy: -0.146 local terms energy: -433.742585 where: bonds (distance) C4'-P energy: -69.264 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -92.763 flat angles P-C4'-P energy: -56.271 tors. eta vs tors. theta energy: -147.716 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1966.925349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.925349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.665803 (E_RNA) where: Base-Base interactions energy: -1396.201 where: short stacking energy: -575.596 Base-Backbone interact. energy: -0.089 local terms energy: -571.375286 where: bonds (distance) C4'-P energy: -93.756 bonds (distance) P-C4' energy: -93.585 flat angles C4'-P-C4' energy: -118.010 flat angles P-C4'-P energy: -91.723 tors. eta vs tors. theta energy: -174.303 Dist. restrs. and SS energy: 0.740 (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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1914.616097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.488338 (E_RNA) where: Base-Base interactions energy: -1373.535 where: short stacking energy: -564.949 Base-Backbone interact. energy: 2.535 local terms energy: -544.488255 where: bonds (distance) C4'-P energy: -88.961 bonds (distance) P-C4' energy: -86.995 flat angles C4'-P-C4' energy: -114.105 flat angles P-C4'-P energy: -78.585 tors. eta vs tors. theta energy: -175.842 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1880.532322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.532322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.134687 (E_RNA) where: Base-Base interactions energy: -1349.865 where: short stacking energy: -546.740 Base-Backbone interact. energy: 2.713 local terms energy: -533.983091 where: bonds (distance) C4'-P energy: -91.353 bonds (distance) P-C4' energy: -87.233 flat angles C4'-P-C4' energy: -113.015 flat angles P-C4'-P energy: -80.070 tors. eta vs tors. theta energy: -162.313 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1821.957390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.957390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.106187 (E_RNA) where: Base-Base interactions energy: -1283.271 where: short stacking energy: -506.943 Base-Backbone interact. energy: -0.896 local terms energy: -538.938795 where: bonds (distance) C4'-P energy: -92.216 bonds (distance) P-C4' energy: -95.203 flat angles C4'-P-C4' energy: -104.747 flat angles P-C4'-P energy: -82.516 tors. eta vs tors. theta energy: -164.256 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1822.934176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.934176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.559338 (E_RNA) where: Base-Base interactions energy: -1315.016 where: short stacking energy: -533.982 Base-Backbone interact. energy: 0.931 local terms energy: -510.474217 where: bonds (distance) C4'-P energy: -84.713 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -111.077 flat angles P-C4'-P energy: -78.271 tors. eta vs tors. theta energy: -165.136 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1754.604568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.604568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.698353 (E_RNA) where: Base-Base interactions energy: -1232.993 where: short stacking energy: -478.835 Base-Backbone interact. energy: -0.405 local terms energy: -523.300335 where: bonds (distance) C4'-P energy: -90.849 bonds (distance) P-C4' energy: -95.231 flat angles C4'-P-C4' energy: -104.338 flat angles P-C4'-P energy: -85.115 tors. eta vs tors. theta energy: -147.767 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1718.047325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.047325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.393923 (E_RNA) where: Base-Base interactions energy: -1232.324 where: short stacking energy: -490.341 Base-Backbone interact. energy: -1.305 local terms energy: -486.765448 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -98.774 flat angles C4'-P-C4' energy: -104.447 flat angles P-C4'-P energy: -63.427 tors. eta vs tors. theta energy: -153.950 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1680.710142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.710142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.367872 (E_RNA) where: Base-Base interactions energy: -1215.600 where: short stacking energy: -477.032 Base-Backbone interact. energy: 0.830 local terms energy: -469.597733 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -82.338 flat angles C4'-P-C4' energy: -104.790 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -147.548 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1658.625725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.625725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.294737 (E_RNA) where: Base-Base interactions energy: -1212.079 where: short stacking energy: -481.871 Base-Backbone interact. energy: -0.664 local terms energy: -447.551808 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -93.962 flat angles P-C4'-P energy: -68.240 tors. eta vs tors. theta energy: -147.738 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1611.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.630678 (E_RNA) where: Base-Base interactions energy: -1162.899 where: short stacking energy: -448.209 Base-Backbone interact. energy: -0.943 local terms energy: -452.788685 where: bonds (distance) C4'-P energy: -80.507 bonds (distance) P-C4' energy: -79.334 flat angles C4'-P-C4' energy: -87.859 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -146.051 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1948.076168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.076168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.944120 (E_RNA) where: Base-Base interactions energy: -1382.981 where: short stacking energy: -573.301 Base-Backbone interact. energy: -0.576 local terms energy: -565.386652 where: bonds (distance) C4'-P energy: -98.783 bonds (distance) P-C4' energy: -91.114 flat angles C4'-P-C4' energy: -115.772 flat angles P-C4'-P energy: -82.603 tors. eta vs tors. theta energy: -177.114 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1927.435479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.435479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.219074 (E_RNA) where: Base-Base interactions energy: -1383.715 where: short stacking energy: -572.905 Base-Backbone interact. energy: -0.300 local terms energy: -544.203699 where: bonds (distance) C4'-P energy: -84.723 bonds (distance) P-C4' energy: -91.047 flat angles C4'-P-C4' energy: -112.588 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -176.932 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1874.243615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.243615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.306895 (E_RNA) where: Base-Base interactions energy: -1339.707 where: short stacking energy: -542.271 Base-Backbone interact. energy: -0.076 local terms energy: -535.524149 where: bonds (distance) C4'-P energy: -84.733 bonds (distance) P-C4' energy: -97.842 flat angles C4'-P-C4' energy: -113.263 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -164.971 Dist. restrs. and SS energy: 1.063 (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: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1846.236971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.236971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.136608 (E_RNA) where: Base-Base interactions energy: -1311.003 where: short stacking energy: -517.508 Base-Backbone interact. energy: -0.626 local terms energy: -535.506971 where: bonds (distance) C4'-P energy: -81.926 bonds (distance) P-C4' energy: -97.658 flat angles C4'-P-C4' energy: -107.798 flat angles P-C4'-P energy: -80.516 tors. eta vs tors. theta energy: -167.609 Dist. restrs. and SS energy: 0.900 (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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1792.572639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.572639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.104742 (E_RNA) where: Base-Base interactions energy: -1280.437 where: short stacking energy: -503.905 Base-Backbone interact. energy: -0.607 local terms energy: -513.061092 where: bonds (distance) C4'-P energy: -85.549 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -108.557 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -156.562 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1783.944040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.944040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.779869 (E_RNA) where: Base-Base interactions energy: -1264.414 where: short stacking energy: -506.821 Base-Backbone interact. energy: 0.277 local terms energy: -521.642333 where: bonds (distance) C4'-P energy: -88.930 bonds (distance) P-C4' energy: -88.024 flat angles C4'-P-C4' energy: -107.619 flat angles P-C4'-P energy: -72.220 tors. eta vs tors. theta energy: -164.849 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1745.032045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.032045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.626072 (E_RNA) where: Base-Base interactions energy: -1244.707 where: short stacking energy: -487.334 Base-Backbone interact. energy: -0.795 local terms energy: -501.124740 where: bonds (distance) C4'-P energy: -81.792 bonds (distance) P-C4' energy: -91.325 flat angles C4'-P-C4' energy: -106.348 flat angles P-C4'-P energy: -70.874 tors. eta vs tors. theta energy: -150.786 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: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1699.937053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.937053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.045960 (E_RNA) where: Base-Base interactions energy: -1232.042 where: short stacking energy: -490.928 Base-Backbone interact. energy: -0.489 local terms energy: -470.515232 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -73.222 flat angles C4'-P-C4' energy: -95.294 flat angles P-C4'-P energy: -76.653 tors. eta vs tors. theta energy: -147.693 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1671.706320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.706320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.048418 (E_RNA) where: Base-Base interactions energy: -1205.267 where: short stacking energy: -468.804 Base-Backbone interact. energy: 1.201 local terms energy: -470.982505 where: bonds (distance) C4'-P energy: -78.151 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -98.389 flat angles P-C4'-P energy: -69.428 tors. eta vs tors. theta energy: -145.589 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1617.697378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.697378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.786817 (E_RNA) where: Base-Base interactions energy: -1194.875 where: short stacking energy: -464.793 Base-Backbone interact. energy: -1.440 local terms energy: -422.471534 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -99.416 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -139.387 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1932.265185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.265185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.804897 (E_RNA) where: Base-Base interactions energy: -1363.539 where: short stacking energy: -565.182 Base-Backbone interact. energy: -1.422 local terms energy: -568.843664 where: bonds (distance) C4'-P energy: -95.270 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -115.651 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -172.993 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1929.731700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.731700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.836278 (E_RNA) where: Base-Base interactions energy: -1365.838 where: short stacking energy: -566.063 Base-Backbone interact. energy: 2.947 local terms energy: -567.945333 where: bonds (distance) C4'-P energy: -104.737 bonds (distance) P-C4' energy: -92.647 flat angles C4'-P-C4' energy: -112.820 flat angles P-C4'-P energy: -83.810 tors. eta vs tors. theta energy: -173.931 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1868.710554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.710554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.078947 (E_RNA) where: Base-Base interactions energy: -1350.486 where: short stacking energy: -554.098 Base-Backbone interact. energy: -0.146 local terms energy: -519.446970 where: bonds (distance) C4'-P energy: -81.754 bonds (distance) P-C4' energy: -91.746 flat angles C4'-P-C4' energy: -110.896 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -165.748 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1832.667014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.667014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.064734 (E_RNA) where: Base-Base interactions energy: -1298.857 where: short stacking energy: -528.553 Base-Backbone interact. energy: -1.137 local terms energy: -534.071130 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -87.957 flat angles C4'-P-C4' energy: -114.833 flat angles P-C4'-P energy: -88.512 tors. eta vs tors. theta energy: -159.418 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1784.897549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.897549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.883746 (E_RNA) where: Base-Base interactions energy: -1276.206 where: short stacking energy: -503.823 Base-Backbone interact. energy: -0.237 local terms energy: -509.440332 where: bonds (distance) C4'-P energy: -77.278 bonds (distance) P-C4' energy: -102.008 flat angles C4'-P-C4' energy: -97.213 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -158.469 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1761.839722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.839722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.089665 (E_RNA) where: Base-Base interactions energy: -1260.773 where: short stacking energy: -496.472 Base-Backbone interact. energy: -0.887 local terms energy: -501.429610 where: bonds (distance) C4'-P energy: -69.564 bonds (distance) P-C4' energy: -87.522 flat angles C4'-P-C4' energy: -106.844 flat angles P-C4'-P energy: -80.139 tors. eta vs tors. theta energy: -157.360 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1734.602838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.602838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.411127 (E_RNA) where: Base-Base interactions energy: -1258.741 where: short stacking energy: -494.340 Base-Backbone interact. energy: 6.255 local terms energy: -483.924795 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -90.701 flat angles C4'-P-C4' energy: -105.168 flat angles P-C4'-P energy: -69.623 tors. eta vs tors. theta energy: -158.006 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1741.423688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.423688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.396608 (E_RNA) where: Base-Base interactions energy: -1260.545 where: short stacking energy: -510.223 Base-Backbone interact. energy: -1.138 local terms energy: -481.713777 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -100.665 flat angles P-C4'-P energy: -69.126 tors. eta vs tors. theta energy: -151.582 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1667.732566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.732566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.045196 (E_RNA) where: Base-Base interactions energy: -1193.985 where: short stacking energy: -472.200 Base-Backbone interact. energy: -0.576 local terms energy: -476.484448 where: bonds (distance) C4'-P energy: -75.784 bonds (distance) P-C4' energy: -95.137 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -64.694 tors. eta vs tors. theta energy: -152.520 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1621.577689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.577689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.971170 (E_RNA) where: Base-Base interactions energy: -1190.551 where: short stacking energy: -466.110 Base-Backbone interact. energy: -1.500 local terms energy: -430.919341 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -99.859 flat angles P-C4'-P energy: -57.983 tors. eta vs tors. theta energy: -136.591 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1963.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.898430 (E_RNA) where: Base-Base interactions energy: -1392.389 where: short stacking energy: -572.888 Base-Backbone interact. energy: -0.108 local terms energy: -572.400869 where: bonds (distance) C4'-P energy: -88.775 bonds (distance) P-C4' energy: -95.774 flat angles C4'-P-C4' energy: -119.539 flat angles P-C4'-P energy: -90.544 tors. eta vs tors. theta energy: -177.768 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1908.886125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.886125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.068700 (E_RNA) where: Base-Base interactions energy: -1357.474 where: short stacking energy: -549.612 Base-Backbone interact. energy: -0.105 local terms energy: -552.489949 where: bonds (distance) C4'-P energy: -84.836 bonds (distance) P-C4' energy: -100.908 flat angles C4'-P-C4' energy: -115.613 flat angles P-C4'-P energy: -81.408 tors. eta vs tors. theta energy: -169.726 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1865.491303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.491303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.457472 (E_RNA) where: Base-Base interactions energy: -1329.675 where: short stacking energy: -541.548 Base-Backbone interact. energy: -0.443 local terms energy: -537.339461 where: bonds (distance) C4'-P energy: -93.087 bonds (distance) P-C4' energy: -93.585 flat angles C4'-P-C4' energy: -110.107 flat angles P-C4'-P energy: -78.521 tors. eta vs tors. theta energy: -162.040 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1829.418454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.418454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.093282 (E_RNA) where: Base-Base interactions energy: -1291.650 where: short stacking energy: -524.044 Base-Backbone interact. energy: 1.711 local terms energy: -541.155053 where: bonds (distance) C4'-P energy: -100.976 bonds (distance) P-C4' energy: -99.051 flat angles C4'-P-C4' energy: -109.215 flat angles P-C4'-P energy: -68.235 tors. eta vs tors. theta energy: -163.679 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1769.157001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.157001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.707080 (E_RNA) where: Base-Base interactions energy: -1279.098 where: short stacking energy: -504.900 Base-Backbone interact. energy: -1.624 local terms energy: -489.985093 where: bonds (distance) C4'-P energy: -73.082 bonds (distance) P-C4' energy: -89.648 flat angles C4'-P-C4' energy: -107.024 flat angles P-C4'-P energy: -71.394 tors. eta vs tors. theta energy: -148.837 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1763.487939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.487939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.830125 (E_RNA) where: Base-Base interactions energy: -1258.443 where: short stacking energy: -499.743 Base-Backbone interact. energy: -0.506 local terms energy: -505.881172 where: bonds (distance) C4'-P energy: -88.853 bonds (distance) P-C4' energy: -82.926 flat angles C4'-P-C4' energy: -113.504 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -152.776 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1734.038351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.038351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.453177 (E_RNA) where: Base-Base interactions energy: -1252.700 where: short stacking energy: -494.846 Base-Backbone interact. energy: 1.030 local terms energy: -483.782617 where: bonds (distance) C4'-P energy: -70.158 bonds (distance) P-C4' energy: -82.586 flat angles C4'-P-C4' energy: -103.758 flat angles P-C4'-P energy: -72.640 tors. eta vs tors. theta energy: -154.641 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1751.377476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.377476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.051013 (E_RNA) where: Base-Base interactions energy: -1252.140 where: short stacking energy: -497.163 Base-Backbone interact. energy: -1.288 local terms energy: -499.623412 where: bonds (distance) C4'-P energy: -84.453 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -103.152 flat angles P-C4'-P energy: -76.333 tors. eta vs tors. theta energy: -155.690 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1668.823173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.823173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.229905 (E_RNA) where: Base-Base interactions energy: -1206.167 where: short stacking energy: -485.659 Base-Backbone interact. energy: 1.007 local terms energy: -466.070123 where: bonds (distance) C4'-P energy: -69.461 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -100.936 flat angles P-C4'-P energy: -75.026 tors. eta vs tors. theta energy: -146.165 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1673.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.089518 (E_RNA) where: Base-Base interactions energy: -1203.170 where: short stacking energy: -485.129 Base-Backbone interact. energy: 1.352 local terms energy: -473.272267 where: bonds (distance) C4'-P energy: -78.139 bonds (distance) P-C4' energy: -84.978 flat angles C4'-P-C4' energy: -99.293 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -147.966 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1967.131759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.131759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.376688 (E_RNA) where: Base-Base interactions energy: -1416.302 where: short stacking energy: -588.824 Base-Backbone interact. energy: -1.124 local terms energy: -550.950671 where: bonds (distance) C4'-P energy: -97.960 bonds (distance) P-C4' energy: -83.652 flat angles C4'-P-C4' energy: -114.232 flat angles P-C4'-P energy: -79.848 tors. eta vs tors. theta energy: -175.259 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1911.268193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.268193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.917390 (E_RNA) where: Base-Base interactions energy: -1361.121 where: short stacking energy: -555.933 Base-Backbone interact. energy: -0.754 local terms energy: -550.041647 where: bonds (distance) C4'-P energy: -88.365 bonds (distance) P-C4' energy: -98.000 flat angles C4'-P-C4' energy: -108.433 flat angles P-C4'-P energy: -82.208 tors. eta vs tors. theta energy: -173.037 Dist. restrs. and SS energy: 0.649 (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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1856.517182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.517182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.885043 (E_RNA) where: Base-Base interactions energy: -1322.942 where: short stacking energy: -555.066 Base-Backbone interact. energy: -0.349 local terms energy: -534.594139 where: bonds (distance) C4'-P energy: -91.234 bonds (distance) P-C4' energy: -88.838 flat angles C4'-P-C4' energy: -109.470 flat angles P-C4'-P energy: -83.268 tors. eta vs tors. theta energy: -161.783 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1826.804901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.804901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.511564 (E_RNA) where: Base-Base interactions energy: -1303.029 where: short stacking energy: -528.583 Base-Backbone interact. energy: -0.642 local terms energy: -524.840342 where: bonds (distance) C4'-P energy: -93.768 bonds (distance) P-C4' energy: -87.567 flat angles C4'-P-C4' energy: -108.181 flat angles P-C4'-P energy: -69.046 tors. eta vs tors. theta energy: -166.278 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1789.499759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.499759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.639239 (E_RNA) where: Base-Base interactions energy: -1280.756 where: short stacking energy: -506.754 Base-Backbone interact. energy: -0.238 local terms energy: -509.645035 where: bonds (distance) C4'-P energy: -102.258 bonds (distance) P-C4' energy: -79.612 flat angles C4'-P-C4' energy: -110.518 flat angles P-C4'-P energy: -64.114 tors. eta vs tors. theta energy: -153.143 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1772.859151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.859151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.652171 (E_RNA) where: Base-Base interactions energy: -1267.078 where: short stacking energy: -493.517 Base-Backbone interact. energy: -2.056 local terms energy: -505.518427 where: bonds (distance) C4'-P energy: -80.654 bonds (distance) P-C4' energy: -87.707 flat angles C4'-P-C4' energy: -110.304 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -159.229 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1749.649186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.649186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.369303 (E_RNA) where: Base-Base interactions energy: -1266.056 where: short stacking energy: -503.255 Base-Backbone interact. energy: -0.975 local terms energy: -484.338087 where: bonds (distance) C4'-P energy: -90.955 bonds (distance) P-C4' energy: -68.494 flat angles C4'-P-C4' energy: -104.530 flat angles P-C4'-P energy: -68.059 tors. eta vs tors. theta energy: -152.300 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1692.838394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.838394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.892857 (E_RNA) where: Base-Base interactions energy: -1208.532 where: short stacking energy: -462.588 Base-Backbone interact. energy: -1.182 local terms energy: -485.178491 where: bonds (distance) C4'-P energy: -88.035 bonds (distance) P-C4' energy: -81.847 flat angles C4'-P-C4' energy: -108.367 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -143.377 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1707.656377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.656377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.458326 (E_RNA) where: Base-Base interactions energy: -1233.054 where: short stacking energy: -506.877 Base-Backbone interact. energy: 0.068 local terms energy: -477.472346 where: bonds (distance) C4'-P energy: -84.344 bonds (distance) P-C4' energy: -86.469 flat angles C4'-P-C4' energy: -83.696 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -156.328 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1661.851536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.851536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.113028 (E_RNA) where: Base-Base interactions energy: -1207.563 where: short stacking energy: -454.155 Base-Backbone interact. energy: -0.674 local terms energy: -454.876162 where: bonds (distance) C4'-P energy: -77.667 bonds (distance) P-C4' energy: -77.808 flat angles C4'-P-C4' energy: -92.193 flat angles P-C4'-P energy: -65.627 tors. eta vs tors. theta energy: -141.582 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1983.459882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.459882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.351321 (E_RNA) where: Base-Base interactions energy: -1417.508 where: short stacking energy: -584.888 Base-Backbone interact. energy: -0.584 local terms energy: -566.258935 where: bonds (distance) C4'-P energy: -101.247 bonds (distance) P-C4' energy: -95.927 flat angles C4'-P-C4' energy: -107.665 flat angles P-C4'-P energy: -82.852 tors. eta vs tors. theta energy: -178.568 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1945.634994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.634994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.629204 (E_RNA) where: Base-Base interactions energy: -1371.410 where: short stacking energy: -568.555 Base-Backbone interact. energy: -3.122 local terms energy: -572.097322 where: bonds (distance) C4'-P energy: -94.661 bonds (distance) P-C4' energy: -103.893 flat angles C4'-P-C4' energy: -117.120 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -175.502 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1864.270994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.270994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.553046 (E_RNA) where: Base-Base interactions energy: -1339.644 where: short stacking energy: -541.577 Base-Backbone interact. energy: -1.632 local terms energy: -524.277271 where: bonds (distance) C4'-P energy: -91.515 bonds (distance) P-C4' energy: -90.655 flat angles C4'-P-C4' energy: -100.493 flat angles P-C4'-P energy: -72.945 tors. eta vs tors. theta energy: -168.669 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1831.254135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.254135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.593399 (E_RNA) where: Base-Base interactions energy: -1307.604 where: short stacking energy: -524.070 Base-Backbone interact. energy: -0.510 local terms energy: -524.479486 where: bonds (distance) C4'-P energy: -83.623 bonds (distance) P-C4' energy: -95.089 flat angles C4'-P-C4' energy: -109.994 flat angles P-C4'-P energy: -76.156 tors. eta vs tors. theta energy: -159.617 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1793.349440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.349440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.112322 (E_RNA) where: Base-Base interactions energy: -1278.888 where: short stacking energy: -509.778 Base-Backbone interact. energy: 3.168 local terms energy: -519.392150 where: bonds (distance) C4'-P energy: -89.277 bonds (distance) P-C4' energy: -81.582 flat angles C4'-P-C4' energy: -111.496 flat angles P-C4'-P energy: -77.915 tors. eta vs tors. theta energy: -159.123 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1760.243372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.243372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.562554 (E_RNA) where: Base-Base interactions energy: -1261.304 where: short stacking energy: -499.086 Base-Backbone interact. energy: 3.876 local terms energy: -504.134285 where: bonds (distance) C4'-P energy: -88.337 bonds (distance) P-C4' energy: -85.092 flat angles C4'-P-C4' energy: -99.109 flat angles P-C4'-P energy: -75.708 tors. eta vs tors. theta energy: -155.889 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1735.641662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.641662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.193219 (E_RNA) where: Base-Base interactions energy: -1253.028 where: short stacking energy: -510.715 Base-Backbone interact. energy: -1.451 local terms energy: -482.714490 where: bonds (distance) C4'-P energy: -73.355 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -109.754 flat angles P-C4'-P energy: -58.462 tors. eta vs tors. theta energy: -161.975 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1719.198229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.198229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.470150 (E_RNA) where: Base-Base interactions energy: -1230.924 where: short stacking energy: -491.344 Base-Backbone interact. energy: 0.091 local terms energy: -489.636996 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -74.889 flat angles C4'-P-C4' energy: -109.226 flat angles P-C4'-P energy: -71.957 tors. eta vs tors. theta energy: -151.097 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1672.375429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.932427 (E_RNA) where: Base-Base interactions energy: -1214.674 where: short stacking energy: -468.730 Base-Backbone interact. energy: -0.662 local terms energy: -459.596374 where: bonds (distance) C4'-P energy: -85.531 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -99.550 flat angles P-C4'-P energy: -63.035 tors. eta vs tors. theta energy: -139.655 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1627.371115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.371115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.333949 (E_RNA) where: Base-Base interactions energy: -1188.432 where: short stacking energy: -445.920 Base-Backbone interact. energy: -0.620 local terms energy: -440.282069 where: bonds (distance) C4'-P energy: -79.792 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -91.288 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -138.907 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1979.431018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.431018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.877699 (E_RNA) where: Base-Base interactions energy: -1403.463 where: short stacking energy: -579.767 Base-Backbone interact. energy: -1.398 local terms energy: -575.017121 where: bonds (distance) C4'-P energy: -94.016 bonds (distance) P-C4' energy: -90.509 flat angles C4'-P-C4' energy: -118.340 flat angles P-C4'-P energy: -86.502 tors. eta vs tors. theta energy: -185.650 Dist. restrs. and SS energy: 0.447 (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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1914.819900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.819900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.533928 (E_RNA) where: Base-Base interactions energy: -1361.582 where: short stacking energy: -554.994 Base-Backbone interact. energy: 1.090 local terms energy: -555.041915 where: bonds (distance) C4'-P energy: -92.499 bonds (distance) P-C4' energy: -92.680 flat angles C4'-P-C4' energy: -111.622 flat angles P-C4'-P energy: -79.821 tors. eta vs tors. theta energy: -178.420 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1858.734225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.734225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.867323 (E_RNA) where: Base-Base interactions energy: -1319.267 where: short stacking energy: -543.813 Base-Backbone interact. energy: -1.118 local terms energy: -539.481812 where: bonds (distance) C4'-P energy: -91.873 bonds (distance) P-C4' energy: -79.817 flat angles C4'-P-C4' energy: -118.237 flat angles P-C4'-P energy: -81.697 tors. eta vs tors. theta energy: -167.859 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1836.610530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.610530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.024083 (E_RNA) where: Base-Base interactions energy: -1303.043 where: short stacking energy: -519.402 Base-Backbone interact. energy: -0.564 local terms energy: -533.417382 where: bonds (distance) C4'-P energy: -84.453 bonds (distance) P-C4' energy: -94.125 flat angles C4'-P-C4' energy: -107.510 flat angles P-C4'-P energy: -87.043 tors. eta vs tors. theta energy: -160.287 Dist. restrs. and SS energy: 0.414 (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: 275 Temperature: 1.100000 Total energy: -1794.931421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.931421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.449122 (E_RNA) where: Base-Base interactions energy: -1284.433 where: short stacking energy: -515.635 Base-Backbone interact. energy: 2.431 local terms energy: -514.447665 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -91.006 flat angles C4'-P-C4' energy: -111.206 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -158.892 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1765.465893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.465893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.745186 (E_RNA) where: Base-Base interactions energy: -1272.672 where: short stacking energy: -510.086 Base-Backbone interact. energy: -0.895 local terms energy: -494.178735 where: bonds (distance) C4'-P energy: -70.562 bonds (distance) P-C4' energy: -86.146 flat angles C4'-P-C4' energy: -106.751 flat angles P-C4'-P energy: -79.232 tors. eta vs tors. theta energy: -151.488 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1728.135955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.135955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.338254 (E_RNA) where: Base-Base interactions energy: -1241.446 where: short stacking energy: -497.727 Base-Backbone interact. energy: -1.252 local terms energy: -487.640136 where: bonds (distance) C4'-P energy: -91.838 bonds (distance) P-C4' energy: -86.955 flat angles C4'-P-C4' energy: -96.283 flat angles P-C4'-P energy: -69.074 tors. eta vs tors. theta energy: -143.490 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1703.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.201095 (E_RNA) where: Base-Base interactions energy: -1239.470 where: short stacking energy: -489.546 Base-Backbone interact. energy: -1.592 local terms energy: -464.139779 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -76.434 flat angles C4'-P-C4' energy: -104.817 flat angles P-C4'-P energy: -61.197 tors. eta vs tors. theta energy: -149.178 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1683.092306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.092306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.647326 (E_RNA) where: Base-Base interactions energy: -1212.298 where: short stacking energy: -481.459 Base-Backbone interact. energy: 0.870 local terms energy: -473.219691 where: bonds (distance) C4'-P energy: -76.318 bonds (distance) P-C4' energy: -74.368 flat angles C4'-P-C4' energy: -103.218 flat angles P-C4'-P energy: -65.445 tors. eta vs tors. theta energy: -153.870 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1625.507983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.507983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.966471 (E_RNA) where: Base-Base interactions energy: -1172.455 where: short stacking energy: -452.285 Base-Backbone interact. energy: -0.609 local terms energy: -454.902081 where: bonds (distance) C4'-P energy: -80.025 bonds (distance) P-C4' energy: -88.533 flat angles C4'-P-C4' energy: -89.439 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -141.256 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1964.959515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.172753 (E_RNA) where: Base-Base interactions energy: -1408.597 where: short stacking energy: -577.064 Base-Backbone interact. energy: -0.830 local terms energy: -556.745610 where: bonds (distance) C4'-P energy: -98.157 bonds (distance) P-C4' energy: -86.186 flat angles C4'-P-C4' energy: -114.260 flat angles P-C4'-P energy: -78.514 tors. eta vs tors. theta energy: -179.629 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1922.035288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.035288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.777592 (E_RNA) where: Base-Base interactions energy: -1371.173 where: short stacking energy: -558.419 Base-Backbone interact. energy: -0.908 local terms energy: -550.696350 where: bonds (distance) C4'-P energy: -85.518 bonds (distance) P-C4' energy: -93.086 flat angles C4'-P-C4' energy: -112.469 flat angles P-C4'-P energy: -82.589 tors. eta vs tors. theta energy: -177.034 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1860.080490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.080490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.039753 (E_RNA) where: Base-Base interactions energy: -1338.723 where: short stacking energy: -543.908 Base-Backbone interact. energy: -0.502 local terms energy: -521.814822 where: bonds (distance) C4'-P energy: -74.505 bonds (distance) P-C4' energy: -100.758 flat angles C4'-P-C4' energy: -112.275 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -168.943 Dist. restrs. and SS energy: 0.959 (S_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: 276 Temperature: 1.050000 Total energy: -1837.323319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.323319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.292176 (E_RNA) where: Base-Base interactions energy: -1301.528 where: short stacking energy: -522.769 Base-Backbone interact. energy: -0.623 local terms energy: -536.141205 where: bonds (distance) C4'-P energy: -92.171 bonds (distance) P-C4' energy: -92.081 flat angles C4'-P-C4' energy: -106.329 flat angles P-C4'-P energy: -79.611 tors. eta vs tors. theta energy: -165.949 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1807.153151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.153151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.053328 (E_RNA) where: Base-Base interactions energy: -1301.778 where: short stacking energy: -520.227 Base-Backbone interact. energy: 3.315 local terms energy: -510.589810 where: bonds (distance) C4'-P energy: -78.204 bonds (distance) P-C4' energy: -91.544 flat angles C4'-P-C4' energy: -100.885 flat angles P-C4'-P energy: -77.745 tors. eta vs tors. theta energy: -162.212 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1771.377367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.377367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.325878 (E_RNA) where: Base-Base interactions energy: -1270.366 where: short stacking energy: -514.381 Base-Backbone interact. energy: -1.398 local terms energy: -500.562170 where: bonds (distance) C4'-P energy: -94.908 bonds (distance) P-C4' energy: -82.854 flat angles C4'-P-C4' energy: -93.262 flat angles P-C4'-P energy: -70.570 tors. eta vs tors. theta energy: -158.969 Dist. restrs. and SS energy: 0.949 (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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1737.277037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.277037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.888453 (E_RNA) where: Base-Base interactions energy: -1235.194 where: short stacking energy: -487.137 Base-Backbone interact. energy: 0.321 local terms energy: -505.015443 where: bonds (distance) C4'-P energy: -89.427 bonds (distance) P-C4' energy: -93.572 flat angles C4'-P-C4' energy: -92.997 flat angles P-C4'-P energy: -69.384 tors. eta vs tors. theta energy: -159.635 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1698.142061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.142061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.520592 (E_RNA) where: Base-Base interactions energy: -1218.440 where: short stacking energy: -494.255 Base-Backbone interact. energy: -1.107 local terms energy: -479.973376 where: bonds (distance) C4'-P energy: -79.013 bonds (distance) P-C4' energy: -73.016 flat angles C4'-P-C4' energy: -106.112 flat angles P-C4'-P energy: -67.950 tors. eta vs tors. theta energy: -153.882 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1673.082740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.082740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.353684 (E_RNA) where: Base-Base interactions energy: -1187.850 where: short stacking energy: -470.078 Base-Backbone interact. energy: 0.500 local terms energy: -489.003358 where: bonds (distance) C4'-P energy: -86.575 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -107.271 flat angles P-C4'-P energy: -69.348 tors. eta vs tors. theta energy: -143.392 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1641.938875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.938875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.041539 (E_RNA) where: Base-Base interactions energy: -1214.760 where: short stacking energy: -465.310 Base-Backbone interact. energy: 5.419 local terms energy: -434.700333 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -82.669 flat angles C4'-P-C4' energy: -88.799 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -142.408 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1968.119754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.119754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.072436 (E_RNA) where: Base-Base interactions energy: -1402.047 where: short stacking energy: -580.028 Base-Backbone interact. energy: -0.592 local terms energy: -566.433038 where: bonds (distance) C4'-P energy: -91.079 bonds (distance) P-C4' energy: -98.111 flat angles C4'-P-C4' energy: -116.519 flat angles P-C4'-P energy: -88.565 tors. eta vs tors. theta energy: -172.159 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1929.510877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.510877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.300077 (E_RNA) where: Base-Base interactions energy: -1369.198 where: short stacking energy: -563.179 Base-Backbone interact. energy: -0.192 local terms energy: -560.910137 where: bonds (distance) C4'-P energy: -90.060 bonds (distance) P-C4' energy: -94.958 flat angles C4'-P-C4' energy: -118.259 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -177.043 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1844.188898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.188898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.442832 (E_RNA) where: Base-Base interactions energy: -1310.806 where: short stacking energy: -538.013 Base-Backbone interact. energy: -0.752 local terms energy: -533.885686 where: bonds (distance) C4'-P energy: -89.956 bonds (distance) P-C4' energy: -93.047 flat angles C4'-P-C4' energy: -103.896 flat angles P-C4'-P energy: -78.708 tors. eta vs tors. theta energy: -168.278 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1833.623347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.623347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.189319 (E_RNA) where: Base-Base interactions energy: -1315.141 where: short stacking energy: -520.310 Base-Backbone interact. energy: -0.572 local terms energy: -518.476147 where: bonds (distance) C4'-P energy: -79.718 bonds (distance) P-C4' energy: -89.373 flat angles C4'-P-C4' energy: -114.874 flat angles P-C4'-P energy: -77.472 tors. eta vs tors. theta energy: -157.040 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1802.285695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.285695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.803727 (E_RNA) where: Base-Base interactions energy: -1298.704 where: short stacking energy: -514.832 Base-Backbone interact. energy: -1.160 local terms energy: -503.939461 where: bonds (distance) C4'-P energy: -78.289 bonds (distance) P-C4' energy: -77.717 flat angles C4'-P-C4' energy: -104.939 flat angles P-C4'-P energy: -80.528 tors. eta vs tors. theta energy: -162.466 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1766.596877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.596877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.733245 (E_RNA) where: Base-Base interactions energy: -1272.928 where: short stacking energy: -509.182 Base-Backbone interact. energy: 1.869 local terms energy: -497.674363 where: bonds (distance) C4'-P energy: -79.630 bonds (distance) P-C4' energy: -80.093 flat angles C4'-P-C4' energy: -106.891 flat angles P-C4'-P energy: -67.037 tors. eta vs tors. theta energy: -164.023 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1722.168124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.168124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.696476 (E_RNA) where: Base-Base interactions energy: -1231.663 where: short stacking energy: -482.050 Base-Backbone interact. energy: 0.597 local terms energy: -492.630555 where: bonds (distance) C4'-P energy: -90.165 bonds (distance) P-C4' energy: -85.588 flat angles C4'-P-C4' energy: -95.816 flat angles P-C4'-P energy: -70.280 tors. eta vs tors. theta energy: -150.781 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1699.251134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.251134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.600367 (E_RNA) where: Base-Base interactions energy: -1225.298 where: short stacking energy: -476.223 Base-Backbone interact. energy: -1.011 local terms energy: -474.291034 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -85.552 flat angles C4'-P-C4' energy: -99.823 flat angles P-C4'-P energy: -66.846 tors. eta vs tors. theta energy: -156.532 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1684.875405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.875405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.175547 (E_RNA) where: Base-Base interactions energy: -1225.277 where: short stacking energy: -482.648 Base-Backbone interact. energy: -0.810 local terms energy: -460.088817 where: bonds (distance) C4'-P energy: -74.964 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -67.222 tors. eta vs tors. theta energy: -147.133 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1618.970805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.970805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.355762 (E_RNA) where: Base-Base interactions energy: -1181.918 where: short stacking energy: -480.276 Base-Backbone interact. energy: -0.593 local terms energy: -439.845360 where: bonds (distance) C4'-P energy: -71.977 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -92.125 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -151.210 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1955.201269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.902768 (E_RNA) where: Base-Base interactions energy: -1412.563 where: short stacking energy: -579.904 Base-Backbone interact. energy: -0.080 local terms energy: -543.259538 where: bonds (distance) C4'-P energy: -88.271 bonds (distance) P-C4' energy: -83.258 flat angles C4'-P-C4' energy: -115.223 flat angles P-C4'-P energy: -81.796 tors. eta vs tors. theta energy: -174.712 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1937.194305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.194305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.025660 (E_RNA) where: Base-Base interactions energy: -1386.537 where: short stacking energy: -567.784 Base-Backbone interact. energy: 0.572 local terms energy: -552.060429 where: bonds (distance) C4'-P energy: -100.645 bonds (distance) P-C4' energy: -87.866 flat angles C4'-P-C4' energy: -107.464 flat angles P-C4'-P energy: -79.965 tors. eta vs tors. theta energy: -176.119 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1857.292677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.292677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.929569 (E_RNA) where: Base-Base interactions energy: -1303.165 where: short stacking energy: -521.299 Base-Backbone interact. energy: -0.254 local terms energy: -554.511305 where: bonds (distance) C4'-P energy: -95.061 bonds (distance) P-C4' energy: -95.302 flat angles C4'-P-C4' energy: -112.931 flat angles P-C4'-P energy: -88.003 tors. eta vs tors. theta energy: -163.214 Dist. restrs. and SS energy: 0.637 (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: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1834.640171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.640171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.237189 (E_RNA) where: Base-Base interactions energy: -1311.577 where: short stacking energy: -524.409 Base-Backbone interact. energy: 0.353 local terms energy: -524.012533 where: bonds (distance) C4'-P energy: -96.785 bonds (distance) P-C4' energy: -88.128 flat angles C4'-P-C4' energy: -96.826 flat angles P-C4'-P energy: -79.083 tors. eta vs tors. theta energy: -163.190 Dist. restrs. and SS energy: 0.597 (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: 278 Temperature: 1.100000 Total energy: -1822.861584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.861584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.425264 (E_RNA) where: Base-Base interactions energy: -1322.839 where: short stacking energy: -533.342 Base-Backbone interact. energy: -0.721 local terms energy: -500.865431 where: bonds (distance) C4'-P energy: -79.651 bonds (distance) P-C4' energy: -92.682 flat angles C4'-P-C4' energy: -106.197 flat angles P-C4'-P energy: -63.074 tors. eta vs tors. theta energy: -159.262 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1780.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.872497 (E_RNA) where: Base-Base interactions energy: -1283.427 where: short stacking energy: -513.754 Base-Backbone interact. energy: 0.025 local terms energy: -499.471317 where: bonds (distance) C4'-P energy: -77.927 bonds (distance) P-C4' energy: -92.834 flat angles C4'-P-C4' energy: -101.022 flat angles P-C4'-P energy: -67.435 tors. eta vs tors. theta energy: -160.253 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1729.456737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.456737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.089697 (E_RNA) where: Base-Base interactions energy: -1237.498 where: short stacking energy: -485.689 Base-Backbone interact. energy: -0.485 local terms energy: -493.106336 where: bonds (distance) C4'-P energy: -90.910 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -102.466 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -151.244 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1715.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.551998 (E_RNA) where: Base-Base interactions energy: -1224.797 where: short stacking energy: -472.275 Base-Backbone interact. energy: 1.405 local terms energy: -495.160626 where: bonds (distance) C4'-P energy: -80.954 bonds (distance) P-C4' energy: -94.496 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -153.492 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1668.500665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.500665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.522074 (E_RNA) where: Base-Base interactions energy: -1227.314 where: short stacking energy: -474.250 Base-Backbone interact. energy: -0.376 local terms energy: -441.832101 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -73.380 flat angles C4'-P-C4' energy: -101.066 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -146.701 Dist. restrs. and SS energy: 1.021 (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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1645.589725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.589725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.434352 (E_RNA) where: Base-Base interactions energy: -1199.283 where: short stacking energy: -464.222 Base-Backbone interact. energy: -0.865 local terms energy: -448.286297 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -102.275 flat angles P-C4'-P energy: -62.704 tors. eta vs tors. theta energy: -146.991 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1963.323002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.323002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.930187 (E_RNA) where: Base-Base interactions energy: -1386.964 where: short stacking energy: -560.455 Base-Backbone interact. energy: -1.108 local terms energy: -575.858534 where: bonds (distance) C4'-P energy: -97.141 bonds (distance) P-C4' energy: -98.683 flat angles C4'-P-C4' energy: -117.256 flat angles P-C4'-P energy: -81.601 tors. eta vs tors. theta energy: -181.177 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1957.199584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.199584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.527588 (E_RNA) where: Base-Base interactions energy: -1388.975 where: short stacking energy: -574.871 Base-Backbone interact. energy: -0.263 local terms energy: -569.289970 where: bonds (distance) C4'-P energy: -99.653 bonds (distance) P-C4' energy: -96.157 flat angles C4'-P-C4' energy: -115.935 flat angles P-C4'-P energy: -81.982 tors. eta vs tors. theta energy: -175.563 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1882.619036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.619036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.049472 (E_RNA) where: Base-Base interactions energy: -1344.273 where: short stacking energy: -542.168 Base-Backbone interact. energy: -0.305 local terms energy: -539.471693 where: bonds (distance) C4'-P energy: -81.835 bonds (distance) P-C4' energy: -94.757 flat angles C4'-P-C4' energy: -111.398 flat angles P-C4'-P energy: -88.496 tors. eta vs tors. theta energy: -162.986 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1825.802871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.802871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.144342 (E_RNA) where: Base-Base interactions energy: -1292.788 where: short stacking energy: -514.906 Base-Backbone interact. energy: -1.444 local terms energy: -533.912255 where: bonds (distance) C4'-P energy: -79.286 bonds (distance) P-C4' energy: -99.892 flat angles C4'-P-C4' energy: -114.003 flat angles P-C4'-P energy: -79.678 tors. eta vs tors. theta energy: -161.052 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1826.237908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.237908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.900282 (E_RNA) where: Base-Base interactions energy: -1310.539 where: short stacking energy: -524.278 Base-Backbone interact. energy: -1.335 local terms energy: -516.026450 where: bonds (distance) C4'-P energy: -90.161 bonds (distance) P-C4' energy: -76.725 flat angles C4'-P-C4' energy: -112.077 flat angles P-C4'-P energy: -69.949 tors. eta vs tors. theta energy: -167.113 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1761.269550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.269550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.069361 (E_RNA) where: Base-Base interactions energy: -1259.332 where: short stacking energy: -496.931 Base-Backbone interact. energy: -1.593 local terms energy: -502.143984 where: bonds (distance) C4'-P energy: -88.231 bonds (distance) P-C4' energy: -90.697 flat angles C4'-P-C4' energy: -106.156 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -155.727 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1721.899282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.899282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.664189 (E_RNA) where: Base-Base interactions energy: -1233.079 where: short stacking energy: -495.573 Base-Backbone interact. energy: 0.144 local terms energy: -490.728879 where: bonds (distance) C4'-P energy: -90.640 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -105.507 flat angles P-C4'-P energy: -74.979 tors. eta vs tors. theta energy: -151.937 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1690.944258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.944258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.900048 (E_RNA) where: Base-Base interactions energy: -1227.320 where: short stacking energy: -478.328 Base-Backbone interact. energy: -0.361 local terms energy: -465.219161 where: bonds (distance) C4'-P energy: -67.018 bonds (distance) P-C4' energy: -82.803 flat angles C4'-P-C4' energy: -101.561 flat angles P-C4'-P energy: -73.333 tors. eta vs tors. theta energy: -140.504 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1679.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.957255 (E_RNA) where: Base-Base interactions energy: -1217.902 where: short stacking energy: -475.221 Base-Backbone interact. energy: -0.659 local terms energy: -462.396202 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -92.920 flat angles P-C4'-P energy: -61.735 tors. eta vs tors. theta energy: -154.245 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1629.375989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.375989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.552468 (E_RNA) where: Base-Base interactions energy: -1197.123 where: short stacking energy: -473.248 Base-Backbone interact. energy: -1.197 local terms energy: -434.232236 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -91.560 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -144.555 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1980.898587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.898587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.361881 (E_RNA) where: Base-Base interactions energy: -1407.936 where: short stacking energy: -576.721 Base-Backbone interact. energy: -0.863 local terms energy: -573.563111 where: bonds (distance) C4'-P energy: -90.071 bonds (distance) P-C4' energy: -92.458 flat angles C4'-P-C4' energy: -117.352 flat angles P-C4'-P energy: -93.499 tors. eta vs tors. theta energy: -180.183 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1935.050816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.050816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.592807 (E_RNA) where: Base-Base interactions energy: -1366.502 where: short stacking energy: -550.971 Base-Backbone interact. energy: -0.447 local terms energy: -568.644358 where: bonds (distance) C4'-P energy: -84.544 bonds (distance) P-C4' energy: -98.218 flat angles C4'-P-C4' energy: -124.505 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -177.069 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1893.984805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.984805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.164142 (E_RNA) where: Base-Base interactions energy: -1333.221 where: short stacking energy: -539.432 Base-Backbone interact. energy: -0.176 local terms energy: -561.766510 where: bonds (distance) C4'-P energy: -97.340 bonds (distance) P-C4' energy: -94.082 flat angles C4'-P-C4' energy: -118.221 flat angles P-C4'-P energy: -81.779 tors. eta vs tors. theta energy: -170.344 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1830.141978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.141978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.293366 (E_RNA) where: Base-Base interactions energy: -1317.982 where: short stacking energy: -532.117 Base-Backbone interact. energy: -0.785 local terms energy: -512.525624 where: bonds (distance) C4'-P energy: -82.808 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -109.706 flat angles P-C4'-P energy: -80.655 tors. eta vs tors. theta energy: -161.025 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1800.874653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.874653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.195479 (E_RNA) where: Base-Base interactions energy: -1265.635 where: short stacking energy: -501.462 Base-Backbone interact. energy: -0.576 local terms energy: -535.983770 where: bonds (distance) C4'-P energy: -97.407 bonds (distance) P-C4' energy: -90.426 flat angles C4'-P-C4' energy: -114.483 flat angles P-C4'-P energy: -80.446 tors. eta vs tors. theta energy: -153.223 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1767.784621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.784621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.282433 (E_RNA) where: Base-Base interactions energy: -1258.388 where: short stacking energy: -498.093 Base-Backbone interact. energy: -2.086 local terms energy: -508.808409 where: bonds (distance) C4'-P energy: -86.098 bonds (distance) P-C4' energy: -86.835 flat angles C4'-P-C4' energy: -109.737 flat angles P-C4'-P energy: -69.596 tors. eta vs tors. theta energy: -156.542 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1738.201591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.201591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.784500 (E_RNA) where: Base-Base interactions energy: -1258.939 where: short stacking energy: -491.080 Base-Backbone interact. energy: 1.001 local terms energy: -481.845769 where: bonds (distance) C4'-P energy: -88.992 bonds (distance) P-C4' energy: -80.550 flat angles C4'-P-C4' energy: -97.620 flat angles P-C4'-P energy: -65.895 tors. eta vs tors. theta energy: -148.790 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1715.062881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.062881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.153952 (E_RNA) where: Base-Base interactions energy: -1214.200 where: short stacking energy: -486.561 Base-Backbone interact. energy: 1.268 local terms energy: -505.221979 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -93.665 flat angles C4'-P-C4' energy: -102.801 flat angles P-C4'-P energy: -76.981 tors. eta vs tors. theta energy: -150.662 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: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1663.770335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.770335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.045013 (E_RNA) where: Base-Base interactions energy: -1197.032 where: short stacking energy: -461.455 Base-Backbone interact. energy: 1.510 local terms energy: -470.523447 where: bonds (distance) C4'-P energy: -94.237 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -100.928 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -139.842 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1625.638093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.638093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.574518 (E_RNA) where: Base-Base interactions energy: -1202.119 where: short stacking energy: -473.757 Base-Backbone interact. energy: 0.999 local terms energy: -426.454253 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -150.817 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1981.327005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.327005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.464173 (E_RNA) where: Base-Base interactions energy: -1407.940 where: short stacking energy: -582.911 Base-Backbone interact. energy: -1.243 local terms energy: -573.281021 where: bonds (distance) C4'-P energy: -93.693 bonds (distance) P-C4' energy: -101.727 flat angles C4'-P-C4' energy: -115.890 flat angles P-C4'-P energy: -83.064 tors. eta vs tors. theta energy: -178.907 Dist. restrs. and SS energy: 1.137 (S_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: 281 Temperature: 0.950000 Total energy: -1932.236126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.236126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.870375 (E_RNA) where: Base-Base interactions energy: -1360.921 where: short stacking energy: -556.069 Base-Backbone interact. energy: -0.197 local terms energy: -571.752626 where: bonds (distance) C4'-P energy: -97.889 bonds (distance) P-C4' energy: -100.788 flat angles C4'-P-C4' energy: -113.477 flat angles P-C4'-P energy: -88.387 tors. eta vs tors. theta energy: -171.211 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1897.643800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.643800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.964758 (E_RNA) where: Base-Base interactions energy: -1346.677 where: short stacking energy: -552.984 Base-Backbone interact. energy: -0.581 local terms energy: -551.706614 where: bonds (distance) C4'-P energy: -96.027 bonds (distance) P-C4' energy: -99.638 flat angles C4'-P-C4' energy: -109.040 flat angles P-C4'-P energy: -77.364 tors. eta vs tors. theta energy: -169.638 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1822.828028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.828028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.858370 (E_RNA) where: Base-Base interactions energy: -1293.897 where: short stacking energy: -513.487 Base-Backbone interact. energy: -0.219 local terms energy: -529.742483 where: bonds (distance) C4'-P energy: -86.731 bonds (distance) P-C4' energy: -93.575 flat angles C4'-P-C4' energy: -108.930 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -160.734 Dist. restrs. and SS energy: 1.030 (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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1800.310866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.310866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.525247 (E_RNA) where: Base-Base interactions energy: -1296.696 where: short stacking energy: -522.528 Base-Backbone interact. energy: -0.503 local terms energy: -504.325593 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -84.222 flat angles C4'-P-C4' energy: -106.815 flat angles P-C4'-P energy: -80.480 tors. eta vs tors. theta energy: -157.477 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1790.742728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.742728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.052107 (E_RNA) where: Base-Base interactions energy: -1310.195 where: short stacking energy: -525.265 Base-Backbone interact. energy: 0.107 local terms energy: -481.964508 where: bonds (distance) C4'-P energy: -97.619 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -99.152 flat angles P-C4'-P energy: -69.329 tors. eta vs tors. theta energy: -159.052 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1717.344329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.344329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.644255 (E_RNA) where: Base-Base interactions energy: -1233.008 where: short stacking energy: -497.000 Base-Backbone interact. energy: 0.924 local terms energy: -487.560152 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -117.318 flat angles P-C4'-P energy: -79.824 tors. eta vs tors. theta energy: -156.147 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1700.567019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.567019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.640153 (E_RNA) where: Base-Base interactions energy: -1238.393 where: short stacking energy: -489.539 Base-Backbone interact. energy: -1.147 local terms energy: -463.099899 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -103.768 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -141.591 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1663.554734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.554734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.502651 (E_RNA) where: Base-Base interactions energy: -1194.928 where: short stacking energy: -471.509 Base-Backbone interact. energy: -0.636 local terms energy: -469.938852 where: bonds (distance) C4'-P energy: -90.923 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -106.076 flat angles P-C4'-P energy: -59.523 tors. eta vs tors. theta energy: -144.868 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1651.111980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.111980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.293230 (E_RNA) where: Base-Base interactions energy: -1188.127 where: short stacking energy: -481.550 Base-Backbone interact. energy: -1.534 local terms energy: -463.631795 where: bonds (distance) C4'-P energy: -83.875 bonds (distance) P-C4' energy: -78.723 flat angles C4'-P-C4' energy: -92.937 flat angles P-C4'-P energy: -64.203 tors. eta vs tors. theta energy: -143.894 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1936.048272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.048272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.453216 (E_RNA) where: Base-Base interactions energy: -1375.922 where: short stacking energy: -555.379 Base-Backbone interact. energy: -0.347 local terms energy: -561.183463 where: bonds (distance) C4'-P energy: -84.816 bonds (distance) P-C4' energy: -102.633 flat angles C4'-P-C4' energy: -125.272 flat angles P-C4'-P energy: -79.893 tors. eta vs tors. theta energy: -168.569 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1946.419030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.563587 (E_RNA) where: Base-Base interactions energy: -1392.764 where: short stacking energy: -570.279 Base-Backbone interact. energy: -0.785 local terms energy: -554.014022 where: bonds (distance) C4'-P energy: -89.907 bonds (distance) P-C4' energy: -93.749 flat angles C4'-P-C4' energy: -112.227 flat angles P-C4'-P energy: -77.420 tors. eta vs tors. theta energy: -180.710 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1863.207796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.207796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.115214 (E_RNA) where: Base-Base interactions energy: -1332.920 where: short stacking energy: -528.914 Base-Backbone interact. energy: -0.542 local terms energy: -530.653224 where: bonds (distance) C4'-P energy: -82.249 bonds (distance) P-C4' energy: -95.998 flat angles C4'-P-C4' energy: -104.193 flat angles P-C4'-P energy: -85.956 tors. eta vs tors. theta energy: -162.258 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1837.413774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.413774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.045770 (E_RNA) where: Base-Base interactions energy: -1311.234 where: short stacking energy: -519.262 Base-Backbone interact. energy: 1.922 local terms energy: -528.733746 where: bonds (distance) C4'-P energy: -85.295 bonds (distance) P-C4' energy: -97.053 flat angles C4'-P-C4' energy: -106.935 flat angles P-C4'-P energy: -77.375 tors. eta vs tors. theta energy: -162.076 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1801.722147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.722147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.134166 (E_RNA) where: Base-Base interactions energy: -1286.643 where: short stacking energy: -505.818 Base-Backbone interact. energy: -0.367 local terms energy: -516.124852 where: bonds (distance) C4'-P energy: -78.053 bonds (distance) P-C4' energy: -95.564 flat angles C4'-P-C4' energy: -111.144 flat angles P-C4'-P energy: -72.175 tors. eta vs tors. theta energy: -159.189 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1773.742737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.742737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.652359 (E_RNA) where: Base-Base interactions energy: -1274.762 where: short stacking energy: -511.723 Base-Backbone interact. energy: -0.104 local terms energy: -500.786905 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -97.368 flat angles C4'-P-C4' energy: -103.297 flat angles P-C4'-P energy: -75.184 tors. eta vs tors. theta energy: -160.998 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1717.122360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.122360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.098655 (E_RNA) where: Base-Base interactions energy: -1243.051 where: short stacking energy: -498.517 Base-Backbone interact. energy: -0.170 local terms energy: -474.877803 where: bonds (distance) C4'-P energy: -70.594 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -101.420 flat angles P-C4'-P energy: -68.825 tors. eta vs tors. theta energy: -153.671 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1679.753420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.753420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.413553 (E_RNA) where: Base-Base interactions energy: -1222.729 where: short stacking energy: -494.881 Base-Backbone interact. energy: 0.120 local terms energy: -459.804292 where: bonds (distance) C4'-P energy: -74.873 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -93.453 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -147.269 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1660.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.629620 (E_RNA) where: Base-Base interactions energy: -1201.803 where: short stacking energy: -451.628 Base-Backbone interact. energy: 1.759 local terms energy: -462.586319 where: bonds (distance) C4'-P energy: -77.134 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -104.825 flat angles P-C4'-P energy: -74.237 tors. eta vs tors. theta energy: -141.302 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1639.290297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.290297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.420624 (E_RNA) where: Base-Base interactions energy: -1168.603 where: short stacking energy: -441.768 Base-Backbone interact. energy: 0.236 local terms energy: -475.054029 where: bonds (distance) C4'-P energy: -85.416 bonds (distance) P-C4' energy: -82.805 flat angles C4'-P-C4' energy: -95.039 flat angles P-C4'-P energy: -71.707 tors. eta vs tors. theta energy: -140.086 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1940.528763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.528763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.715457 (E_RNA) where: Base-Base interactions energy: -1378.658 where: short stacking energy: -572.081 Base-Backbone interact. energy: -0.249 local terms energy: -562.808562 where: bonds (distance) C4'-P energy: -92.993 bonds (distance) P-C4' energy: -99.448 flat angles C4'-P-C4' energy: -108.816 flat angles P-C4'-P energy: -86.051 tors. eta vs tors. theta energy: -175.501 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1947.064655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.064655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.161410 (E_RNA) where: Base-Base interactions energy: -1387.584 where: short stacking energy: -581.234 Base-Backbone interact. energy: 0.033 local terms energy: -560.610971 where: bonds (distance) C4'-P energy: -96.595 bonds (distance) P-C4' energy: -98.201 flat angles C4'-P-C4' energy: -107.828 flat angles P-C4'-P energy: -80.482 tors. eta vs tors. theta energy: -177.505 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1875.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.341261 (E_RNA) where: Base-Base interactions energy: -1341.013 where: short stacking energy: -537.017 Base-Backbone interact. energy: -0.973 local terms energy: -535.355952 where: bonds (distance) C4'-P energy: -95.851 bonds (distance) P-C4' energy: -86.772 flat angles C4'-P-C4' energy: -105.190 flat angles P-C4'-P energy: -77.078 tors. eta vs tors. theta energy: -170.465 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1821.279758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.279758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.829541 (E_RNA) where: Base-Base interactions energy: -1318.721 where: short stacking energy: -539.035 Base-Backbone interact. energy: 1.049 local terms energy: -505.157997 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -95.437 flat angles C4'-P-C4' energy: -108.082 flat angles P-C4'-P energy: -58.195 tors. eta vs tors. theta energy: -162.267 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1814.176972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.176972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.036541 (E_RNA) where: Base-Base interactions energy: -1324.819 where: short stacking energy: -543.754 Base-Backbone interact. energy: -0.507 local terms energy: -489.710830 where: bonds (distance) C4'-P energy: -77.103 bonds (distance) P-C4' energy: -91.677 flat angles C4'-P-C4' energy: -93.246 flat angles P-C4'-P energy: -68.287 tors. eta vs tors. theta energy: -159.399 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1779.936301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.936301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.559888 (E_RNA) where: Base-Base interactions energy: -1253.697 where: short stacking energy: -498.828 Base-Backbone interact. energy: -1.478 local terms energy: -528.385161 where: bonds (distance) C4'-P energy: -96.134 bonds (distance) P-C4' energy: -89.679 flat angles C4'-P-C4' energy: -108.737 flat angles P-C4'-P energy: -82.569 tors. eta vs tors. theta energy: -151.267 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1738.915019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.915019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.259130 (E_RNA) where: Base-Base interactions energy: -1243.153 where: short stacking energy: -501.358 Base-Backbone interact. energy: -0.004 local terms energy: -497.102331 where: bonds (distance) C4'-P energy: -79.850 bonds (distance) P-C4' energy: -83.143 flat angles C4'-P-C4' energy: -99.559 flat angles P-C4'-P energy: -74.334 tors. eta vs tors. theta energy: -160.216 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1678.044985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.044985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.413557 (E_RNA) where: Base-Base interactions energy: -1224.273 where: short stacking energy: -476.362 Base-Backbone interact. energy: -0.911 local terms energy: -454.229199 where: bonds (distance) C4'-P energy: -72.958 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -93.843 flat angles P-C4'-P energy: -71.228 tors. eta vs tors. theta energy: -144.736 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1667.119269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.119269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.672552 (E_RNA) where: Base-Base interactions energy: -1204.812 where: short stacking energy: -483.819 Base-Backbone interact. energy: -1.111 local terms energy: -462.750042 where: bonds (distance) C4'-P energy: -82.059 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -151.519 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1609.213477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.213477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.959800 (E_RNA) where: Base-Base interactions energy: -1182.693 where: short stacking energy: -461.485 Base-Backbone interact. energy: -1.126 local terms energy: -427.140801 where: bonds (distance) C4'-P energy: -77.112 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -84.963 flat angles P-C4'-P energy: -64.709 tors. eta vs tors. theta energy: -141.349 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1974.584548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.584548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.721773 (E_RNA) where: Base-Base interactions energy: -1401.061 where: short stacking energy: -568.282 Base-Backbone interact. energy: -0.495 local terms energy: -574.165523 where: bonds (distance) C4'-P energy: -96.265 bonds (distance) P-C4' energy: -93.181 flat angles C4'-P-C4' energy: -120.744 flat angles P-C4'-P energy: -87.315 tors. eta vs tors. theta energy: -176.660 Dist. restrs. and SS energy: 1.137 (S_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: 284 Temperature: 0.950000 Total energy: -1910.609367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.609367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.400488 (E_RNA) where: Base-Base interactions energy: -1354.823 where: short stacking energy: -545.400 Base-Backbone interact. energy: 0.227 local terms energy: -556.804694 where: bonds (distance) C4'-P energy: -93.765 bonds (distance) P-C4' energy: -99.030 flat angles C4'-P-C4' energy: -106.501 flat angles P-C4'-P energy: -79.445 tors. eta vs tors. theta energy: -178.063 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1869.583003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.583003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.642081 (E_RNA) where: Base-Base interactions energy: -1323.445 where: short stacking energy: -541.775 Base-Backbone interact. energy: -0.469 local terms energy: -546.727386 where: bonds (distance) C4'-P energy: -79.195 bonds (distance) P-C4' energy: -98.514 flat angles C4'-P-C4' energy: -111.271 flat angles P-C4'-P energy: -88.194 tors. eta vs tors. theta energy: -169.552 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1839.149317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.149317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.503739 (E_RNA) where: Base-Base interactions energy: -1318.438 where: short stacking energy: -537.187 Base-Backbone interact. energy: -0.502 local terms energy: -521.563492 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -90.454 flat angles C4'-P-C4' energy: -114.928 flat angles P-C4'-P energy: -78.016 tors. eta vs tors. theta energy: -157.052 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1806.360553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.360553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.245585 (E_RNA) where: Base-Base interactions energy: -1269.179 where: short stacking energy: -510.182 Base-Backbone interact. energy: -0.490 local terms energy: -538.576589 where: bonds (distance) C4'-P energy: -92.292 bonds (distance) P-C4' energy: -99.389 flat angles C4'-P-C4' energy: -97.676 flat angles P-C4'-P energy: -80.837 tors. eta vs tors. theta energy: -168.383 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1766.511130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.511130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.079853 (E_RNA) where: Base-Base interactions energy: -1262.457 where: short stacking energy: -502.975 Base-Backbone interact. energy: -0.098 local terms energy: -505.524864 where: bonds (distance) C4'-P energy: -84.176 bonds (distance) P-C4' energy: -72.637 flat angles C4'-P-C4' energy: -111.562 flat angles P-C4'-P energy: -63.927 tors. eta vs tors. theta energy: -173.222 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1731.749561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.749561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.161039 (E_RNA) where: Base-Base interactions energy: -1257.328 where: short stacking energy: -503.982 Base-Backbone interact. energy: 0.251 local terms energy: -476.083821 where: bonds (distance) C4'-P energy: -69.540 bonds (distance) P-C4' energy: -88.615 flat angles C4'-P-C4' energy: -94.418 flat angles P-C4'-P energy: -68.085 tors. eta vs tors. theta energy: -155.427 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1701.586728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.586728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.504165 (E_RNA) where: Base-Base interactions energy: -1218.909 where: short stacking energy: -481.521 Base-Backbone interact. energy: -0.864 local terms energy: -482.731696 where: bonds (distance) C4'-P energy: -89.566 bonds (distance) P-C4' energy: -77.045 flat angles C4'-P-C4' energy: -103.776 flat angles P-C4'-P energy: -67.279 tors. eta vs tors. theta energy: -145.066 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1639.542000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.074208 (E_RNA) where: Base-Base interactions energy: -1184.045 where: short stacking energy: -456.789 Base-Backbone interact. energy: -0.388 local terms energy: -457.640869 where: bonds (distance) C4'-P energy: -99.824 bonds (distance) P-C4' energy: -70.363 flat angles C4'-P-C4' energy: -91.904 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -140.709 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1619.210446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.210446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.634356 (E_RNA) where: Base-Base interactions energy: -1182.355 where: short stacking energy: -458.949 Base-Backbone interact. energy: -0.170 local terms energy: -439.109748 where: bonds (distance) C4'-P energy: -83.363 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -97.165 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -145.896 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1974.477104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.477104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.346146 (E_RNA) where: Base-Base interactions energy: -1385.773 where: short stacking energy: -558.063 Base-Backbone interact. energy: -0.358 local terms energy: -589.215554 where: bonds (distance) C4'-P energy: -99.760 bonds (distance) P-C4' energy: -104.729 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -92.240 tors. eta vs tors. theta energy: -176.631 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1913.278641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.278641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.836192 (E_RNA) where: Base-Base interactions energy: -1360.268 where: short stacking energy: -544.053 Base-Backbone interact. energy: -0.869 local terms energy: -552.699239 where: bonds (distance) C4'-P energy: -96.860 bonds (distance) P-C4' energy: -94.179 flat angles C4'-P-C4' energy: -111.826 flat angles P-C4'-P energy: -79.398 tors. eta vs tors. theta energy: -170.437 Dist. restrs. and SS energy: 0.558 (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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1865.819952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.819952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.376165 (E_RNA) where: Base-Base interactions energy: -1309.382 where: short stacking energy: -531.505 Base-Backbone interact. energy: -1.234 local terms energy: -556.760277 where: bonds (distance) C4'-P energy: -105.745 bonds (distance) P-C4' energy: -91.824 flat angles C4'-P-C4' energy: -113.075 flat angles P-C4'-P energy: -76.270 tors. eta vs tors. theta energy: -169.846 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1846.488914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.488914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.228134 (E_RNA) where: Base-Base interactions energy: -1329.705 where: short stacking energy: -532.964 Base-Backbone interact. energy: -0.194 local terms energy: -517.329190 where: bonds (distance) C4'-P energy: -74.998 bonds (distance) P-C4' energy: -81.303 flat angles C4'-P-C4' energy: -107.031 flat angles P-C4'-P energy: -85.065 tors. eta vs tors. theta energy: -168.932 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1799.050406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.050406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.990131 (E_RNA) where: Base-Base interactions energy: -1276.315 where: short stacking energy: -517.029 Base-Backbone interact. energy: 0.885 local terms energy: -524.559828 where: bonds (distance) C4'-P energy: -86.837 bonds (distance) P-C4' energy: -90.596 flat angles C4'-P-C4' energy: -113.151 flat angles P-C4'-P energy: -78.758 tors. eta vs tors. theta energy: -155.218 Dist. restrs. and SS energy: 0.940 (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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1767.527805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.642100 (E_RNA) where: Base-Base interactions energy: -1266.898 where: short stacking energy: -516.450 Base-Backbone interact. energy: 0.225 local terms energy: -502.968122 where: bonds (distance) C4'-P energy: -91.785 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -107.077 flat angles P-C4'-P energy: -70.824 tors. eta vs tors. theta energy: -163.042 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1758.160640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.160640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.139263 (E_RNA) where: Base-Base interactions energy: -1253.936 where: short stacking energy: -487.749 Base-Backbone interact. energy: -0.210 local terms energy: -505.993507 where: bonds (distance) C4'-P energy: -86.762 bonds (distance) P-C4' energy: -76.613 flat angles C4'-P-C4' energy: -108.394 flat angles P-C4'-P energy: -76.596 tors. eta vs tors. theta energy: -157.629 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1698.639472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.639472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.042291 (E_RNA) where: Base-Base interactions energy: -1228.572 where: short stacking energy: -482.635 Base-Backbone interact. energy: -1.338 local terms energy: -471.132362 where: bonds (distance) C4'-P energy: -79.565 bonds (distance) P-C4' energy: -78.986 flat angles C4'-P-C4' energy: -101.977 flat angles P-C4'-P energy: -68.678 tors. eta vs tors. theta energy: -141.926 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1659.151905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.151905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.542244 (E_RNA) where: Base-Base interactions energy: -1186.106 where: short stacking energy: -460.487 Base-Backbone interact. energy: -0.319 local terms energy: -476.116434 where: bonds (distance) C4'-P energy: -80.049 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -93.767 flat angles P-C4'-P energy: -78.869 tors. eta vs tors. theta energy: -146.357 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1621.033945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.033945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.654790 (E_RNA) where: Base-Base interactions energy: -1149.823 where: short stacking energy: -456.384 Base-Backbone interact. energy: -0.472 local terms energy: -473.360739 where: bonds (distance) C4'-P energy: -88.604 bonds (distance) P-C4' energy: -83.450 flat angles C4'-P-C4' energy: -95.341 flat angles P-C4'-P energy: -62.710 tors. eta vs tors. theta energy: -143.256 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1921.689904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.689904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.186697 (E_RNA) where: Base-Base interactions energy: -1365.263 where: short stacking energy: -566.262 Base-Backbone interact. energy: 0.222 local terms energy: -557.145732 where: bonds (distance) C4'-P energy: -96.748 bonds (distance) P-C4' energy: -90.525 flat angles C4'-P-C4' energy: -112.087 flat angles P-C4'-P energy: -82.011 tors. eta vs tors. theta energy: -175.775 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1931.628430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.628430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.710069 (E_RNA) where: Base-Base interactions energy: -1381.033 where: short stacking energy: -563.821 Base-Backbone interact. energy: -0.918 local terms energy: -550.758752 where: bonds (distance) C4'-P energy: -81.065 bonds (distance) P-C4' energy: -87.666 flat angles C4'-P-C4' energy: -115.469 flat angles P-C4'-P energy: -90.644 tors. eta vs tors. theta energy: -175.914 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1887.843956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.843956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.738472 (E_RNA) where: Base-Base interactions energy: -1328.500 where: short stacking energy: -538.115 Base-Backbone interact. energy: 0.023 local terms energy: -560.261377 where: bonds (distance) C4'-P energy: -90.053 bonds (distance) P-C4' energy: -100.488 flat angles C4'-P-C4' energy: -118.350 flat angles P-C4'-P energy: -86.497 tors. eta vs tors. theta energy: -164.874 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1830.191750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.191750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.195317 (E_RNA) where: Base-Base interactions energy: -1297.151 where: short stacking energy: -527.709 Base-Backbone interact. energy: -0.011 local terms energy: -535.034052 where: bonds (distance) C4'-P energy: -88.109 bonds (distance) P-C4' energy: -93.678 flat angles C4'-P-C4' energy: -104.010 flat angles P-C4'-P energy: -80.881 tors. eta vs tors. theta energy: -168.356 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1808.036239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.036239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.120210 (E_RNA) where: Base-Base interactions energy: -1308.138 where: short stacking energy: -525.225 Base-Backbone interact. energy: -0.403 local terms energy: -500.579236 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -82.107 flat angles C4'-P-C4' energy: -114.197 flat angles P-C4'-P energy: -68.238 tors. eta vs tors. theta energy: -162.032 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1745.787791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.787791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.913064 (E_RNA) where: Base-Base interactions energy: -1285.993 where: short stacking energy: -502.215 Base-Backbone interact. energy: -0.083 local terms energy: -460.836912 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -80.424 flat angles C4'-P-C4' energy: -91.086 flat angles P-C4'-P energy: -68.907 tors. eta vs tors. theta energy: -148.862 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1710.782861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.782861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.239407 (E_RNA) where: Base-Base interactions energy: -1255.019 where: short stacking energy: -490.497 Base-Backbone interact. energy: -0.758 local terms energy: -456.462302 where: bonds (distance) C4'-P energy: -81.061 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -92.914 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -144.119 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1683.933541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.933541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.456253 (E_RNA) where: Base-Base interactions energy: -1222.732 where: short stacking energy: -475.452 Base-Backbone interact. energy: -1.204 local terms energy: -461.520750 where: bonds (distance) C4'-P energy: -75.707 bonds (distance) P-C4' energy: -82.553 flat angles C4'-P-C4' energy: -96.411 flat angles P-C4'-P energy: -61.658 tors. eta vs tors. theta energy: -145.191 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1680.038353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.596326 (E_RNA) where: Base-Base interactions energy: -1207.433 where: short stacking energy: -481.218 Base-Backbone interact. energy: -0.136 local terms energy: -474.027728 where: bonds (distance) C4'-P energy: -69.461 bonds (distance) P-C4' energy: -87.859 flat angles C4'-P-C4' energy: -103.862 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -150.238 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1620.397685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.397685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.474627 (E_RNA) where: Base-Base interactions energy: -1197.614 where: short stacking energy: -468.899 Base-Backbone interact. energy: -0.008 local terms energy: -424.853007 where: bonds (distance) C4'-P energy: -78.074 bonds (distance) P-C4' energy: -65.136 flat angles C4'-P-C4' energy: -92.590 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -141.979 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: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1938.171415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.171415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.115546 (E_RNA) where: Base-Base interactions energy: -1373.568 where: short stacking energy: -575.473 Base-Backbone interact. energy: -1.351 local terms energy: -564.196690 where: bonds (distance) C4'-P energy: -104.538 bonds (distance) P-C4' energy: -95.799 flat angles C4'-P-C4' energy: -107.096 flat angles P-C4'-P energy: -86.766 tors. eta vs tors. theta energy: -169.997 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1911.715051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.715051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.724959 (E_RNA) where: Base-Base interactions energy: -1347.252 where: short stacking energy: -543.036 Base-Backbone interact. energy: -0.659 local terms energy: -564.813764 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -95.680 flat angles C4'-P-C4' energy: -114.444 flat angles P-C4'-P energy: -90.311 tors. eta vs tors. theta energy: -170.884 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1880.687051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.687051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.941031 (E_RNA) where: Base-Base interactions energy: -1342.174 where: short stacking energy: -541.159 Base-Backbone interact. energy: 1.987 local terms energy: -541.753603 where: bonds (distance) C4'-P energy: -91.556 bonds (distance) P-C4' energy: -81.073 flat angles C4'-P-C4' energy: -116.118 flat angles P-C4'-P energy: -79.288 tors. eta vs tors. theta energy: -173.719 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1857.570959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.570959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.150215 (E_RNA) where: Base-Base interactions energy: -1323.730 where: short stacking energy: -528.014 Base-Backbone interact. energy: -0.236 local terms energy: -534.184231 where: bonds (distance) C4'-P energy: -99.480 bonds (distance) P-C4' energy: -91.555 flat angles C4'-P-C4' energy: -111.286 flat angles P-C4'-P energy: -74.204 tors. eta vs tors. theta energy: -157.660 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1818.210876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.210876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.103577 (E_RNA) where: Base-Base interactions energy: -1272.579 where: short stacking energy: -516.957 Base-Backbone interact. energy: -0.352 local terms energy: -546.172334 where: bonds (distance) C4'-P energy: -94.334 bonds (distance) P-C4' energy: -97.951 flat angles C4'-P-C4' energy: -108.674 flat angles P-C4'-P energy: -81.534 tors. eta vs tors. theta energy: -163.679 Dist. restrs. and SS energy: 0.893 (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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1754.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.188684 (E_RNA) where: Base-Base interactions energy: -1276.749 where: short stacking energy: -502.360 Base-Backbone interact. energy: -0.522 local terms energy: -477.917654 where: bonds (distance) C4'-P energy: -79.199 bonds (distance) P-C4' energy: -77.539 flat angles C4'-P-C4' energy: -94.898 flat angles P-C4'-P energy: -69.613 tors. eta vs tors. theta energy: -156.669 Dist. restrs. and SS energy: 0.716 (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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1708.711289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.711289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.966326 (E_RNA) where: Base-Base interactions energy: -1226.735 where: short stacking energy: -491.902 Base-Backbone interact. energy: 0.042 local terms energy: -484.273469 where: bonds (distance) C4'-P energy: -83.416 bonds (distance) P-C4' energy: -86.122 flat angles C4'-P-C4' energy: -102.688 flat angles P-C4'-P energy: -59.755 tors. eta vs tors. theta energy: -152.292 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1679.657483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.657483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.310711 (E_RNA) where: Base-Base interactions energy: -1221.981 where: short stacking energy: -467.671 Base-Backbone interact. energy: 1.878 local terms energy: -461.207477 where: bonds (distance) C4'-P energy: -73.097 bonds (distance) P-C4' energy: -83.121 flat angles C4'-P-C4' energy: -93.344 flat angles P-C4'-P energy: -67.032 tors. eta vs tors. theta energy: -144.614 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1662.832053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.832053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.517980 (E_RNA) where: Base-Base interactions energy: -1187.268 where: short stacking energy: -452.594 Base-Backbone interact. energy: 5.156 local terms energy: -482.405899 where: bonds (distance) C4'-P energy: -75.489 bonds (distance) P-C4' energy: -87.948 flat angles C4'-P-C4' energy: -103.853 flat angles P-C4'-P energy: -75.219 tors. eta vs tors. theta energy: -139.897 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1618.934902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.934902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.807280 (E_RNA) where: Base-Base interactions energy: -1175.954 where: short stacking energy: -462.531 Base-Backbone interact. energy: -0.385 local terms energy: -445.467942 where: bonds (distance) C4'-P energy: -76.888 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -100.288 flat angles P-C4'-P energy: -72.581 tors. eta vs tors. theta energy: -143.687 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1947.969593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.969593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.699323 (E_RNA) where: Base-Base interactions energy: -1387.806 where: short stacking energy: -565.994 Base-Backbone interact. energy: -1.238 local terms energy: -559.655345 where: bonds (distance) C4'-P energy: -97.341 bonds (distance) P-C4' energy: -88.771 flat angles C4'-P-C4' energy: -115.838 flat angles P-C4'-P energy: -87.978 tors. eta vs tors. theta energy: -169.727 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1913.593629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.593629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.995973 (E_RNA) where: Base-Base interactions energy: -1358.036 where: short stacking energy: -551.530 Base-Backbone interact. energy: 0.119 local terms energy: -557.078922 where: bonds (distance) C4'-P energy: -102.942 bonds (distance) P-C4' energy: -94.791 flat angles C4'-P-C4' energy: -114.630 flat angles P-C4'-P energy: -78.365 tors. eta vs tors. theta energy: -166.351 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1865.783813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.783813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.974845 (E_RNA) where: Base-Base interactions energy: -1317.105 where: short stacking energy: -536.281 Base-Backbone interact. energy: -0.517 local terms energy: -549.352910 where: bonds (distance) C4'-P energy: -91.447 bonds (distance) P-C4' energy: -89.312 flat angles C4'-P-C4' energy: -118.577 flat angles P-C4'-P energy: -81.949 tors. eta vs tors. theta energy: -168.068 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1830.965751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.118582 (E_RNA) where: Base-Base interactions energy: -1306.169 where: short stacking energy: -530.850 Base-Backbone interact. energy: -0.269 local terms energy: -525.680429 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -93.816 flat angles C4'-P-C4' energy: -117.623 flat angles P-C4'-P energy: -67.908 tors. eta vs tors. theta energy: -163.934 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1804.727233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.727233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.386741 (E_RNA) where: Base-Base interactions energy: -1276.677 where: short stacking energy: -503.710 Base-Backbone interact. energy: -0.448 local terms energy: -529.261611 where: bonds (distance) C4'-P energy: -98.096 bonds (distance) P-C4' energy: -92.771 flat angles C4'-P-C4' energy: -99.641 flat angles P-C4'-P energy: -84.030 tors. eta vs tors. theta energy: -154.722 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1753.000460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.000460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.046196 (E_RNA) where: Base-Base interactions energy: -1251.933 where: short stacking energy: -501.649 Base-Backbone interact. energy: -0.367 local terms energy: -502.746003 where: bonds (distance) C4'-P energy: -96.338 bonds (distance) P-C4' energy: -78.296 flat angles C4'-P-C4' energy: -111.350 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -152.910 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1737.395359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.395359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.262579 (E_RNA) where: Base-Base interactions energy: -1244.589 where: short stacking energy: -499.441 Base-Backbone interact. energy: -0.360 local terms energy: -493.313191 where: bonds (distance) C4'-P energy: -75.841 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -106.566 flat angles P-C4'-P energy: -63.019 tors. eta vs tors. theta energy: -159.615 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1701.242744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.242744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.758262 (E_RNA) where: Base-Base interactions energy: -1234.353 where: short stacking energy: -505.581 Base-Backbone interact. energy: -0.422 local terms energy: -467.983553 where: bonds (distance) C4'-P energy: -78.351 bonds (distance) P-C4' energy: -82.045 flat angles C4'-P-C4' energy: -91.114 flat angles P-C4'-P energy: -71.922 tors. eta vs tors. theta energy: -144.552 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1674.758321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.758321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.770048 (E_RNA) where: Base-Base interactions energy: -1211.860 where: short stacking energy: -475.617 Base-Backbone interact. energy: -0.458 local terms energy: -464.452159 where: bonds (distance) C4'-P energy: -79.273 bonds (distance) P-C4' energy: -79.027 flat angles C4'-P-C4' energy: -104.917 flat angles P-C4'-P energy: -62.801 tors. eta vs tors. theta energy: -138.435 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1627.520928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.520928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.218870 (E_RNA) where: Base-Base interactions energy: -1217.726 where: short stacking energy: -469.222 Base-Backbone interact. energy: 0.289 local terms energy: -411.782563 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -90.322 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -144.000 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1946.252758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.252758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.176086 (E_RNA) where: Base-Base interactions energy: -1396.686 where: short stacking energy: -556.308 Base-Backbone interact. energy: 2.540 local terms energy: -553.030207 where: bonds (distance) C4'-P energy: -91.872 bonds (distance) P-C4' energy: -101.505 flat angles C4'-P-C4' energy: -111.884 flat angles P-C4'-P energy: -79.560 tors. eta vs tors. theta energy: -168.209 Dist. restrs. and SS energy: 0.923 (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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1915.565449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.565449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.315163 (E_RNA) where: Base-Base interactions energy: -1385.473 where: short stacking energy: -576.355 Base-Backbone interact. energy: 6.362 local terms energy: -537.203587 where: bonds (distance) C4'-P energy: -99.807 bonds (distance) P-C4' energy: -82.336 flat angles C4'-P-C4' energy: -108.270 flat angles P-C4'-P energy: -75.630 tors. eta vs tors. theta energy: -171.161 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1844.677368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.677368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.466576 (E_RNA) where: Base-Base interactions energy: -1317.009 where: short stacking energy: -519.882 Base-Backbone interact. energy: 1.862 local terms energy: -530.319782 where: bonds (distance) C4'-P energy: -95.100 bonds (distance) P-C4' energy: -93.193 flat angles C4'-P-C4' energy: -106.914 flat angles P-C4'-P energy: -72.743 tors. eta vs tors. theta energy: -162.371 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1828.435344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.435344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.624876 (E_RNA) where: Base-Base interactions energy: -1300.816 where: short stacking energy: -532.081 Base-Backbone interact. energy: -1.356 local terms energy: -527.452512 where: bonds (distance) C4'-P energy: -81.534 bonds (distance) P-C4' energy: -97.142 flat angles C4'-P-C4' energy: -105.372 flat angles P-C4'-P energy: -85.958 tors. eta vs tors. theta energy: -157.447 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1800.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.878471 (E_RNA) where: Base-Base interactions energy: -1293.247 where: short stacking energy: -515.622 Base-Backbone interact. energy: -1.446 local terms energy: -507.185873 where: bonds (distance) C4'-P energy: -88.558 bonds (distance) P-C4' energy: -86.095 flat angles C4'-P-C4' energy: -102.364 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -162.893 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1741.660565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.660565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.144185 (E_RNA) where: Base-Base interactions energy: -1239.519 where: short stacking energy: -498.595 Base-Backbone interact. energy: 2.199 local terms energy: -505.823820 where: bonds (distance) C4'-P energy: -84.227 bonds (distance) P-C4' energy: -91.673 flat angles C4'-P-C4' energy: -100.195 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -154.602 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1770.116756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.116756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.651879 (E_RNA) where: Base-Base interactions energy: -1296.126 where: short stacking energy: -526.296 Base-Backbone interact. energy: -0.175 local terms energy: -475.350523 where: bonds (distance) C4'-P energy: -63.744 bonds (distance) P-C4' energy: -81.075 flat angles C4'-P-C4' energy: -105.139 flat angles P-C4'-P energy: -70.314 tors. eta vs tors. theta energy: -155.078 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1686.871064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.871064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.927482 (E_RNA) where: Base-Base interactions energy: -1225.466 where: short stacking energy: -477.113 Base-Backbone interact. energy: 3.293 local terms energy: -465.754686 where: bonds (distance) C4'-P energy: -77.245 bonds (distance) P-C4' energy: -79.782 flat angles C4'-P-C4' energy: -99.244 flat angles P-C4'-P energy: -57.477 tors. eta vs tors. theta energy: -152.007 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1690.584200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.584200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.120291 (E_RNA) where: Base-Base interactions energy: -1223.179 where: short stacking energy: -482.098 Base-Backbone interact. energy: -0.823 local terms energy: -468.117815 where: bonds (distance) C4'-P energy: -73.696 bonds (distance) P-C4' energy: -84.127 flat angles C4'-P-C4' energy: -100.708 flat angles P-C4'-P energy: -63.541 tors. eta vs tors. theta energy: -146.046 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1636.407688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.407688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.887503 (E_RNA) where: Base-Base interactions energy: -1177.049 where: short stacking energy: -444.985 Base-Backbone interact. energy: 0.567 local terms energy: -462.404936 where: bonds (distance) C4'-P energy: -93.514 bonds (distance) P-C4' energy: -81.515 flat angles C4'-P-C4' energy: -90.909 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -135.786 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1950.406006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.958227 (E_RNA) where: Base-Base interactions energy: -1395.663 where: short stacking energy: -568.940 Base-Backbone interact. energy: 0.527 local terms energy: -555.822090 where: bonds (distance) C4'-P energy: -100.242 bonds (distance) P-C4' energy: -97.800 flat angles C4'-P-C4' energy: -108.059 flat angles P-C4'-P energy: -74.587 tors. eta vs tors. theta energy: -175.135 Dist. restrs. and SS energy: 0.552 (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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1922.196743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.196743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.325294 (E_RNA) where: Base-Base interactions energy: -1364.079 where: short stacking energy: -563.249 Base-Backbone interact. energy: -0.716 local terms energy: -558.530466 where: bonds (distance) C4'-P energy: -92.408 bonds (distance) P-C4' energy: -97.807 flat angles C4'-P-C4' energy: -110.461 flat angles P-C4'-P energy: -82.390 tors. eta vs tors. theta energy: -175.465 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1860.294357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.294357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.401604 (E_RNA) where: Base-Base interactions energy: -1329.686 where: short stacking energy: -536.607 Base-Backbone interact. energy: -1.377 local terms energy: -530.338711 where: bonds (distance) C4'-P energy: -97.395 bonds (distance) P-C4' energy: -94.157 flat angles C4'-P-C4' energy: -108.632 flat angles P-C4'-P energy: -65.527 tors. eta vs tors. theta energy: -164.627 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1851.403096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.403096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.143074 (E_RNA) where: Base-Base interactions energy: -1312.992 where: short stacking energy: -532.113 Base-Backbone interact. energy: -1.198 local terms energy: -538.953034 where: bonds (distance) C4'-P energy: -90.967 bonds (distance) P-C4' energy: -100.971 flat angles C4'-P-C4' energy: -109.046 flat angles P-C4'-P energy: -73.739 tors. eta vs tors. theta energy: -164.230 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1801.344247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.344247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.603065 (E_RNA) where: Base-Base interactions energy: -1282.754 where: short stacking energy: -526.592 Base-Backbone interact. energy: 1.030 local terms energy: -520.879164 where: bonds (distance) C4'-P energy: -88.400 bonds (distance) P-C4' energy: -101.839 flat angles C4'-P-C4' energy: -101.653 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -160.482 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1720.715761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.715761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.703768 (E_RNA) where: Base-Base interactions energy: -1223.836 where: short stacking energy: -472.945 Base-Backbone interact. energy: -0.115 local terms energy: -497.752847 where: bonds (distance) C4'-P energy: -91.881 bonds (distance) P-C4' energy: -94.043 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -58.008 tors. eta vs tors. theta energy: -146.566 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1711.828953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.828953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.468875 (E_RNA) where: Base-Base interactions energy: -1212.061 where: short stacking energy: -469.897 Base-Backbone interact. energy: -0.281 local terms energy: -501.126454 where: bonds (distance) C4'-P energy: -87.705 bonds (distance) P-C4' energy: -88.260 flat angles C4'-P-C4' energy: -102.423 flat angles P-C4'-P energy: -69.332 tors. eta vs tors. theta energy: -153.406 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1690.549761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.549761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.160050 (E_RNA) where: Base-Base interactions energy: -1221.668 where: short stacking energy: -482.430 Base-Backbone interact. energy: -1.044 local terms energy: -469.447829 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -84.894 flat angles C4'-P-C4' energy: -92.923 flat angles P-C4'-P energy: -75.883 tors. eta vs tors. theta energy: -150.491 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1682.462973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.462973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.233929 (E_RNA) where: Base-Base interactions energy: -1226.184 where: short stacking energy: -505.681 Base-Backbone interact. energy: 2.629 local terms energy: -460.679119 where: bonds (distance) C4'-P energy: -75.198 bonds (distance) P-C4' energy: -87.160 flat angles C4'-P-C4' energy: -93.992 flat angles P-C4'-P energy: -61.211 tors. eta vs tors. theta energy: -143.118 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1646.060926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.060926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.785232 (E_RNA) where: Base-Base interactions energy: -1198.521 where: short stacking energy: -461.829 Base-Backbone interact. energy: 1.199 local terms energy: -450.463144 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -85.141 flat angles C4'-P-C4' energy: -89.534 flat angles P-C4'-P energy: -64.515 tors. eta vs tors. theta energy: -146.475 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1950.417395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.417395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.500253 (E_RNA) where: Base-Base interactions energy: -1372.479 where: short stacking energy: -544.066 Base-Backbone interact. energy: -0.994 local terms energy: -578.026981 where: bonds (distance) C4'-P energy: -102.712 bonds (distance) P-C4' energy: -106.892 flat angles C4'-P-C4' energy: -122.779 flat angles P-C4'-P energy: -78.706 tors. eta vs tors. theta energy: -166.937 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1929.174597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.174597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.774238 (E_RNA) where: Base-Base interactions energy: -1378.711 where: short stacking energy: -548.125 Base-Backbone interact. energy: -0.813 local terms energy: -550.250210 where: bonds (distance) C4'-P energy: -79.338 bonds (distance) P-C4' energy: -95.497 flat angles C4'-P-C4' energy: -118.444 flat angles P-C4'-P energy: -85.729 tors. eta vs tors. theta energy: -171.243 Dist. restrs. and SS energy: 0.600 (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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1864.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.982510 (E_RNA) where: Base-Base interactions energy: -1317.192 where: short stacking energy: -537.277 Base-Backbone interact. energy: 0.245 local terms energy: -549.035638 where: bonds (distance) C4'-P energy: -88.868 bonds (distance) P-C4' energy: -92.337 flat angles C4'-P-C4' energy: -118.346 flat angles P-C4'-P energy: -73.772 tors. eta vs tors. theta energy: -175.712 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1844.277291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.277291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.821338 (E_RNA) where: Base-Base interactions energy: -1318.978 where: short stacking energy: -530.693 Base-Backbone interact. energy: -1.161 local terms energy: -524.682564 where: bonds (distance) C4'-P energy: -81.466 bonds (distance) P-C4' energy: -92.600 flat angles C4'-P-C4' energy: -111.978 flat angles P-C4'-P energy: -71.747 tors. eta vs tors. theta energy: -166.892 Dist. restrs. and SS energy: 0.544 (S_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: 291 Temperature: 1.100000 Total energy: -1785.414813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.414813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.329454 (E_RNA) where: Base-Base interactions energy: -1296.904 where: short stacking energy: -522.276 Base-Backbone interact. energy: 3.204 local terms energy: -493.629643 where: bonds (distance) C4'-P energy: -84.109 bonds (distance) P-C4' energy: -83.652 flat angles C4'-P-C4' energy: -100.556 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -157.928 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1744.307597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.307597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.455075 (E_RNA) where: Base-Base interactions energy: -1257.361 where: short stacking energy: -498.118 Base-Backbone interact. energy: -0.724 local terms energy: -487.369954 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -94.659 flat angles C4'-P-C4' energy: -97.561 flat angles P-C4'-P energy: -63.777 tors. eta vs tors. theta energy: -158.168 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1742.926918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.926918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.920025 (E_RNA) where: Base-Base interactions energy: -1252.521 where: short stacking energy: -500.004 Base-Backbone interact. energy: -0.148 local terms energy: -492.251303 where: bonds (distance) C4'-P energy: -77.149 bonds (distance) P-C4' energy: -86.571 flat angles C4'-P-C4' energy: -102.345 flat angles P-C4'-P energy: -66.840 tors. eta vs tors. theta energy: -159.347 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1699.847867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.847867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.848886 (E_RNA) where: Base-Base interactions energy: -1226.077 where: short stacking energy: -489.074 Base-Backbone interact. energy: 0.670 local terms energy: -476.441634 where: bonds (distance) C4'-P energy: -85.467 bonds (distance) P-C4' energy: -79.878 flat angles C4'-P-C4' energy: -89.462 flat angles P-C4'-P energy: -80.539 tors. eta vs tors. theta energy: -141.095 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1661.925227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.925227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.843623 (E_RNA) where: Base-Base interactions energy: -1169.530 where: short stacking energy: -463.396 Base-Backbone interact. energy: 3.164 local terms energy: -497.477862 where: bonds (distance) C4'-P energy: -95.258 bonds (distance) P-C4' energy: -84.396 flat angles C4'-P-C4' energy: -99.160 flat angles P-C4'-P energy: -68.569 tors. eta vs tors. theta energy: -150.095 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1651.579611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.579611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.735801 (E_RNA) where: Base-Base interactions energy: -1190.180 where: short stacking energy: -461.404 Base-Backbone interact. energy: 0.405 local terms energy: -463.960528 where: bonds (distance) C4'-P energy: -70.784 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -108.074 flat angles P-C4'-P energy: -67.292 tors. eta vs tors. theta energy: -147.577 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1950.824564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.824564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.700886 (E_RNA) where: Base-Base interactions energy: -1396.379 where: short stacking energy: -558.417 Base-Backbone interact. energy: -0.069 local terms energy: -555.252984 where: bonds (distance) C4'-P energy: -86.982 bonds (distance) P-C4' energy: -99.602 flat angles C4'-P-C4' energy: -115.601 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -167.215 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1913.612054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.612054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.764990 (E_RNA) where: Base-Base interactions energy: -1359.117 where: short stacking energy: -566.600 Base-Backbone interact. energy: -0.212 local terms energy: -555.436465 where: bonds (distance) C4'-P energy: -98.850 bonds (distance) P-C4' energy: -89.476 flat angles C4'-P-C4' energy: -114.757 flat angles P-C4'-P energy: -75.993 tors. eta vs tors. theta energy: -176.361 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1860.469199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.469199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.399725 (E_RNA) where: Base-Base interactions energy: -1315.601 where: short stacking energy: -534.608 Base-Backbone interact. energy: -0.506 local terms energy: -545.292809 where: bonds (distance) C4'-P energy: -92.230 bonds (distance) P-C4' energy: -96.894 flat angles C4'-P-C4' energy: -111.096 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -167.602 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1828.450335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.450335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.250227 (E_RNA) where: Base-Base interactions energy: -1324.897 where: short stacking energy: -533.446 Base-Backbone interact. energy: 1.336 local terms energy: -505.688822 where: bonds (distance) C4'-P energy: -77.301 bonds (distance) P-C4' energy: -84.923 flat angles C4'-P-C4' energy: -107.230 flat angles P-C4'-P energy: -72.571 tors. eta vs tors. theta energy: -163.664 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1777.260198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.260198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.071263 (E_RNA) where: Base-Base interactions energy: -1263.692 where: short stacking energy: -503.740 Base-Backbone interact. energy: -1.048 local terms energy: -513.330757 where: bonds (distance) C4'-P energy: -88.418 bonds (distance) P-C4' energy: -96.356 flat angles C4'-P-C4' energy: -104.026 flat angles P-C4'-P energy: -75.190 tors. eta vs tors. theta energy: -149.340 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1755.836225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.836225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.174408 (E_RNA) where: Base-Base interactions energy: -1262.170 where: short stacking energy: -510.542 Base-Backbone interact. energy: -0.746 local terms energy: -494.258906 where: bonds (distance) C4'-P energy: -77.798 bonds (distance) P-C4' energy: -89.302 flat angles C4'-P-C4' energy: -99.805 flat angles P-C4'-P energy: -73.602 tors. eta vs tors. theta energy: -153.752 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1725.146599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.146599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.268643 (E_RNA) where: Base-Base interactions energy: -1245.973 where: short stacking energy: -501.454 Base-Backbone interact. energy: 0.538 local terms energy: -480.833667 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -88.890 flat angles C4'-P-C4' energy: -101.081 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -153.927 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1723.527554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.527554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.859283 (E_RNA) where: Base-Base interactions energy: -1260.730 where: short stacking energy: -505.291 Base-Backbone interact. energy: 1.961 local terms energy: -466.090661 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -103.720 flat angles P-C4'-P energy: -65.348 tors. eta vs tors. theta energy: -156.427 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1728.214773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.214773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.455626 (E_RNA) where: Base-Base interactions energy: -1272.557 where: short stacking energy: -500.587 Base-Backbone interact. energy: -1.134 local terms energy: -455.764679 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -102.816 flat angles P-C4'-P energy: -69.842 tors. eta vs tors. theta energy: -156.224 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1599.268314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.268314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.521391 (E_RNA) where: Base-Base interactions energy: -1157.232 where: short stacking energy: -453.347 Base-Backbone interact. energy: -0.875 local terms energy: -443.413855 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -82.334 flat angles C4'-P-C4' energy: -92.518 flat angles P-C4'-P energy: -60.317 tors. eta vs tors. theta energy: -140.882 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1949.613732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.613732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.478328 (E_RNA) where: Base-Base interactions energy: -1393.603 where: short stacking energy: -559.979 Base-Backbone interact. energy: -0.674 local terms energy: -556.201725 where: bonds (distance) C4'-P energy: -92.272 bonds (distance) P-C4' energy: -97.976 flat angles C4'-P-C4' energy: -110.589 flat angles P-C4'-P energy: -85.768 tors. eta vs tors. theta energy: -169.597 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1922.268762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.268762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.239383 (E_RNA) where: Base-Base interactions energy: -1379.991 where: short stacking energy: -558.319 Base-Backbone interact. energy: -0.641 local terms energy: -542.607522 where: bonds (distance) C4'-P energy: -93.971 bonds (distance) P-C4' energy: -94.559 flat angles C4'-P-C4' energy: -104.390 flat angles P-C4'-P energy: -81.745 tors. eta vs tors. theta energy: -167.943 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1877.963585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.963585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.381993 (E_RNA) where: Base-Base interactions energy: -1325.482 where: short stacking energy: -535.549 Base-Backbone interact. energy: -0.063 local terms energy: -553.837479 where: bonds (distance) C4'-P energy: -92.954 bonds (distance) P-C4' energy: -94.468 flat angles C4'-P-C4' energy: -110.801 flat angles P-C4'-P energy: -87.756 tors. eta vs tors. theta energy: -167.859 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1830.191588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.191588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.221803 (E_RNA) where: Base-Base interactions energy: -1290.359 where: short stacking energy: -512.511 Base-Backbone interact. energy: -1.952 local terms energy: -538.910645 where: bonds (distance) C4'-P energy: -96.943 bonds (distance) P-C4' energy: -94.130 flat angles C4'-P-C4' energy: -111.131 flat angles P-C4'-P energy: -80.814 tors. eta vs tors. theta energy: -155.892 Dist. restrs. and SS energy: 1.030 (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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1772.052847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.052847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.007993 (E_RNA) where: Base-Base interactions energy: -1261.479 where: short stacking energy: -507.632 Base-Backbone interact. energy: -0.464 local terms energy: -511.064089 where: bonds (distance) C4'-P energy: -80.565 bonds (distance) P-C4' energy: -82.058 flat angles C4'-P-C4' energy: -109.444 flat angles P-C4'-P energy: -77.460 tors. eta vs tors. theta energy: -161.536 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1751.317387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.317387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.568771 (E_RNA) where: Base-Base interactions energy: -1244.966 where: short stacking energy: -487.039 Base-Backbone interact. energy: 0.015 local terms energy: -508.618098 where: bonds (distance) C4'-P energy: -96.027 bonds (distance) P-C4' energy: -80.911 flat angles C4'-P-C4' energy: -110.183 flat angles P-C4'-P energy: -66.697 tors. eta vs tors. theta energy: -154.801 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1720.597394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.597394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.949389 (E_RNA) where: Base-Base interactions energy: -1235.187 where: short stacking energy: -482.131 Base-Backbone interact. energy: 0.632 local terms energy: -488.394319 where: bonds (distance) C4'-P energy: -92.353 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -86.231 tors. eta vs tors. theta energy: -144.433 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1725.099946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.099946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.941281 (E_RNA) where: Base-Base interactions energy: -1237.284 where: short stacking energy: -491.697 Base-Backbone interact. energy: 2.677 local terms energy: -492.334664 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -112.551 flat angles P-C4'-P energy: -68.120 tors. eta vs tors. theta energy: -155.732 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1689.162151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.162151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.656997 (E_RNA) where: Base-Base interactions energy: -1218.571 where: short stacking energy: -478.086 Base-Backbone interact. energy: -1.212 local terms energy: -471.873940 where: bonds (distance) C4'-P energy: -91.308 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -95.577 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -148.906 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1637.908572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.908572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.058382 (E_RNA) where: Base-Base interactions energy: -1204.712 where: short stacking energy: -473.556 Base-Backbone interact. energy: -2.825 local terms energy: -432.520851 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -92.371 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -145.905 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1957.775955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.775955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.959669 (E_RNA) where: Base-Base interactions energy: -1388.993 where: short stacking energy: -567.014 Base-Backbone interact. energy: -0.115 local terms energy: -569.851769 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -95.766 flat angles C4'-P-C4' energy: -114.322 flat angles P-C4'-P energy: -79.937 tors. eta vs tors. theta energy: -177.165 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1930.862623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.862623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.537998 (E_RNA) where: Base-Base interactions energy: -1368.097 where: short stacking energy: -563.803 Base-Backbone interact. energy: -0.316 local terms energy: -563.125495 where: bonds (distance) C4'-P energy: -107.358 bonds (distance) P-C4' energy: -96.024 flat angles C4'-P-C4' energy: -108.030 flat angles P-C4'-P energy: -71.617 tors. eta vs tors. theta energy: -180.096 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1885.555573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.555573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.363726 (E_RNA) where: Base-Base interactions energy: -1329.030 where: short stacking energy: -540.041 Base-Backbone interact. energy: -0.341 local terms energy: -556.992703 where: bonds (distance) C4'-P energy: -98.392 bonds (distance) P-C4' energy: -99.166 flat angles C4'-P-C4' energy: -114.951 flat angles P-C4'-P energy: -76.358 tors. eta vs tors. theta energy: -168.125 Dist. restrs. and SS energy: 0.808 (S_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: 294 Temperature: 1.050000 Total energy: -1852.154735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.298875 (E_RNA) where: Base-Base interactions energy: -1317.057 where: short stacking energy: -531.482 Base-Backbone interact. energy: -0.375 local terms energy: -535.867057 where: bonds (distance) C4'-P energy: -88.224 bonds (distance) P-C4' energy: -94.492 flat angles C4'-P-C4' energy: -111.732 flat angles P-C4'-P energy: -77.349 tors. eta vs tors. theta energy: -164.071 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1805.365500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.006401 (E_RNA) where: Base-Base interactions energy: -1304.095 where: short stacking energy: -537.910 Base-Backbone interact. energy: -1.440 local terms energy: -501.471173 where: bonds (distance) C4'-P energy: -79.874 bonds (distance) P-C4' energy: -83.159 flat angles C4'-P-C4' energy: -110.166 flat angles P-C4'-P energy: -63.532 tors. eta vs tors. theta energy: -164.740 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1738.100909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.100909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.541293 (E_RNA) where: Base-Base interactions energy: -1237.800 where: short stacking energy: -471.355 Base-Backbone interact. energy: -1.950 local terms energy: -499.791632 where: bonds (distance) C4'-P energy: -93.448 bonds (distance) P-C4' energy: -93.229 flat angles C4'-P-C4' energy: -101.810 flat angles P-C4'-P energy: -71.129 tors. eta vs tors. theta energy: -140.176 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1746.821290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.821290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.574162 (E_RNA) where: Base-Base interactions energy: -1264.209 where: short stacking energy: -504.441 Base-Backbone interact. energy: -0.703 local terms energy: -482.662617 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -100.173 flat angles P-C4'-P energy: -67.412 tors. eta vs tors. theta energy: -159.350 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1679.637163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.637163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.400871 (E_RNA) where: Base-Base interactions energy: -1221.147 where: short stacking energy: -494.504 Base-Backbone interact. energy: 2.626 local terms energy: -463.879878 where: bonds (distance) C4'-P energy: -84.423 bonds (distance) P-C4' energy: -82.157 flat angles C4'-P-C4' energy: -96.436 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -146.329 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: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1670.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.837463 (E_RNA) where: Base-Base interactions energy: -1209.822 where: short stacking energy: -481.015 Base-Backbone interact. energy: -0.090 local terms energy: -462.925569 where: bonds (distance) C4'-P energy: -84.285 bonds (distance) P-C4' energy: -79.639 flat angles C4'-P-C4' energy: -84.962 flat angles P-C4'-P energy: -71.778 tors. eta vs tors. theta energy: -142.261 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1675.252011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.252011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.283668 (E_RNA) where: Base-Base interactions energy: -1203.167 where: short stacking energy: -482.746 Base-Backbone interact. energy: -0.518 local terms energy: -473.598503 where: bonds (distance) C4'-P energy: -66.985 bonds (distance) P-C4' energy: -76.522 flat angles C4'-P-C4' energy: -98.591 flat angles P-C4'-P energy: -78.877 tors. eta vs tors. theta energy: -152.624 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1945.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.094223 (E_RNA) where: Base-Base interactions energy: -1385.725 where: short stacking energy: -570.708 Base-Backbone interact. energy: -1.090 local terms energy: -559.279665 where: bonds (distance) C4'-P energy: -94.203 bonds (distance) P-C4' energy: -101.942 flat angles C4'-P-C4' energy: -106.580 flat angles P-C4'-P energy: -79.975 tors. eta vs tors. theta energy: -176.579 Dist. restrs. and SS energy: 0.781 (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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1893.683630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.683630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.269707 (E_RNA) where: Base-Base interactions energy: -1345.014 where: short stacking energy: -548.532 Base-Backbone interact. energy: 1.014 local terms energy: -551.269492 where: bonds (distance) C4'-P energy: -95.583 bonds (distance) P-C4' energy: -91.438 flat angles C4'-P-C4' energy: -115.500 flat angles P-C4'-P energy: -79.932 tors. eta vs tors. theta energy: -168.816 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1920.945820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.945820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.170965 (E_RNA) where: Base-Base interactions energy: -1362.594 where: short stacking energy: -549.548 Base-Backbone interact. energy: -0.036 local terms energy: -559.540924 where: bonds (distance) C4'-P energy: -99.426 bonds (distance) P-C4' energy: -92.926 flat angles C4'-P-C4' energy: -107.765 flat angles P-C4'-P energy: -88.303 tors. eta vs tors. theta energy: -171.121 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1829.049008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.049008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.820468 (E_RNA) where: Base-Base interactions energy: -1304.851 where: short stacking energy: -527.911 Base-Backbone interact. energy: -0.452 local terms energy: -524.517842 where: bonds (distance) C4'-P energy: -88.068 bonds (distance) P-C4' energy: -99.234 flat angles C4'-P-C4' energy: -106.052 flat angles P-C4'-P energy: -77.883 tors. eta vs tors. theta energy: -153.281 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1805.746955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.746955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.888789 (E_RNA) where: Base-Base interactions energy: -1320.335 where: short stacking energy: -530.877 Base-Backbone interact. energy: 2.450 local terms energy: -490.003834 where: bonds (distance) C4'-P energy: -68.868 bonds (distance) P-C4' energy: -82.927 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -77.299 tors. eta vs tors. theta energy: -162.486 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1755.563319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.563319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.277952 (E_RNA) where: Base-Base interactions energy: -1274.226 where: short stacking energy: -516.129 Base-Backbone interact. energy: -0.329 local terms energy: -482.723715 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -82.225 flat angles C4'-P-C4' energy: -103.060 flat angles P-C4'-P energy: -71.151 tors. eta vs tors. theta energy: -152.645 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1735.462768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.462768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.567416 (E_RNA) where: Base-Base interactions energy: -1238.195 where: short stacking energy: -477.398 Base-Backbone interact. energy: 1.752 local terms energy: -501.124561 where: bonds (distance) C4'-P energy: -74.958 bonds (distance) P-C4' energy: -96.704 flat angles C4'-P-C4' energy: -102.569 flat angles P-C4'-P energy: -64.756 tors. eta vs tors. theta energy: -162.138 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1708.831890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.831890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.301603 (E_RNA) where: Base-Base interactions energy: -1214.216 where: short stacking energy: -467.773 Base-Backbone interact. energy: -0.979 local terms energy: -495.105713 where: bonds (distance) C4'-P energy: -81.827 bonds (distance) P-C4' energy: -99.052 flat angles C4'-P-C4' energy: -95.399 flat angles P-C4'-P energy: -73.809 tors. eta vs tors. theta energy: -145.020 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1673.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.378033 (E_RNA) where: Base-Base interactions energy: -1230.785 where: short stacking energy: -481.981 Base-Backbone interact. energy: 1.528 local terms energy: -446.121410 where: bonds (distance) C4'-P energy: -70.268 bonds (distance) P-C4' energy: -69.412 flat angles C4'-P-C4' energy: -91.597 flat angles P-C4'-P energy: -70.841 tors. eta vs tors. theta energy: -144.003 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1662.535938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.535938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.788864 (E_RNA) where: Base-Base interactions energy: -1198.305 where: short stacking energy: -454.979 Base-Backbone interact. energy: 0.153 local terms energy: -466.636002 where: bonds (distance) C4'-P energy: -76.098 bonds (distance) P-C4' energy: -84.094 flat angles C4'-P-C4' energy: -94.362 flat angles P-C4'-P energy: -63.997 tors. eta vs tors. theta energy: -148.085 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1942.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.700636 (E_RNA) where: Base-Base interactions energy: -1391.913 where: short stacking energy: -571.336 Base-Backbone interact. energy: -1.560 local terms energy: -550.227496 where: bonds (distance) C4'-P energy: -97.055 bonds (distance) P-C4' energy: -92.237 flat angles C4'-P-C4' energy: -118.458 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -172.394 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1890.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.991043 (E_RNA) where: Base-Base interactions energy: -1366.159 where: short stacking energy: -552.901 Base-Backbone interact. energy: -0.633 local terms energy: -525.198266 where: bonds (distance) C4'-P energy: -87.620 bonds (distance) P-C4' energy: -90.449 flat angles C4'-P-C4' energy: -106.592 flat angles P-C4'-P energy: -77.478 tors. eta vs tors. theta energy: -163.060 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1870.740891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.740891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.632036 (E_RNA) where: Base-Base interactions energy: -1333.240 where: short stacking energy: -532.581 Base-Backbone interact. energy: -0.317 local terms energy: -538.075468 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -98.973 flat angles C4'-P-C4' energy: -107.749 flat angles P-C4'-P energy: -83.042 tors. eta vs tors. theta energy: -164.005 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1818.770301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.770301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.694462 (E_RNA) where: Base-Base interactions energy: -1288.859 where: short stacking energy: -513.967 Base-Backbone interact. energy: 0.012 local terms energy: -531.847620 where: bonds (distance) C4'-P energy: -94.141 bonds (distance) P-C4' energy: -87.399 flat angles C4'-P-C4' energy: -109.014 flat angles P-C4'-P energy: -81.217 tors. eta vs tors. theta energy: -160.076 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1782.810255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.810255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.450271 (E_RNA) where: Base-Base interactions energy: -1279.725 where: short stacking energy: -515.420 Base-Backbone interact. energy: -0.153 local terms energy: -504.571907 where: bonds (distance) C4'-P energy: -87.703 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -111.481 flat angles P-C4'-P energy: -77.821 tors. eta vs tors. theta energy: -153.058 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1795.369964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.369964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.302566 (E_RNA) where: Base-Base interactions energy: -1276.195 where: short stacking energy: -520.107 Base-Backbone interact. energy: -0.922 local terms energy: -520.185909 where: bonds (distance) C4'-P energy: -91.322 bonds (distance) P-C4' energy: -84.463 flat angles C4'-P-C4' energy: -109.456 flat angles P-C4'-P energy: -72.286 tors. eta vs tors. theta energy: -162.658 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1722.732805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.732805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.637318 (E_RNA) where: Base-Base interactions energy: -1208.770 where: short stacking energy: -473.379 Base-Backbone interact. energy: -0.613 local terms energy: -515.254019 where: bonds (distance) C4'-P energy: -91.829 bonds (distance) P-C4' energy: -86.273 flat angles C4'-P-C4' energy: -113.075 flat angles P-C4'-P energy: -76.877 tors. eta vs tors. theta energy: -147.201 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1714.859920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.859920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.211357 (E_RNA) where: Base-Base interactions energy: -1225.280 where: short stacking energy: -485.419 Base-Backbone interact. energy: -0.592 local terms energy: -490.339601 where: bonds (distance) C4'-P energy: -79.317 bonds (distance) P-C4' energy: -72.844 flat angles C4'-P-C4' energy: -107.684 flat angles P-C4'-P energy: -75.796 tors. eta vs tors. theta energy: -154.699 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1671.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.880125 (E_RNA) where: Base-Base interactions energy: -1205.442 where: short stacking energy: -479.982 Base-Backbone interact. energy: 3.022 local terms energy: -472.460455 where: bonds (distance) C4'-P energy: -77.752 bonds (distance) P-C4' energy: -75.723 flat angles C4'-P-C4' energy: -99.833 flat angles P-C4'-P energy: -69.603 tors. eta vs tors. theta energy: -149.549 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1637.978660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.978660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.241416 (E_RNA) where: Base-Base interactions energy: -1210.998 where: short stacking energy: -478.741 Base-Backbone interact. energy: 1.465 local terms energy: -430.708066 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -90.312 flat angles P-C4'-P energy: -64.513 tors. eta vs tors. theta energy: -143.447 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1953.925318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.925318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.997339 (E_RNA) where: Base-Base interactions energy: -1391.353 where: short stacking energy: -557.379 Base-Backbone interact. energy: 0.068 local terms energy: -563.712663 where: bonds (distance) C4'-P energy: -102.886 bonds (distance) P-C4' energy: -91.041 flat angles C4'-P-C4' energy: -113.306 flat angles P-C4'-P energy: -78.244 tors. eta vs tors. theta energy: -178.234 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1929.506827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.506827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.760834 (E_RNA) where: Base-Base interactions energy: -1359.505 where: short stacking energy: -545.835 Base-Backbone interact. energy: -2.824 local terms energy: -568.431428 where: bonds (distance) C4'-P energy: -105.695 bonds (distance) P-C4' energy: -99.413 flat angles C4'-P-C4' energy: -109.093 flat angles P-C4'-P energy: -85.798 tors. eta vs tors. theta energy: -168.433 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1853.030213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.030213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.875988 (E_RNA) where: Base-Base interactions energy: -1316.485 where: short stacking energy: -522.059 Base-Backbone interact. energy: -1.574 local terms energy: -535.816715 where: bonds (distance) C4'-P energy: -95.546 bonds (distance) P-C4' energy: -97.368 flat angles C4'-P-C4' energy: -108.868 flat angles P-C4'-P energy: -74.392 tors. eta vs tors. theta energy: -159.643 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1819.904083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.904083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.959039 (E_RNA) where: Base-Base interactions energy: -1298.016 where: short stacking energy: -521.138 Base-Backbone interact. energy: -1.184 local terms energy: -521.758813 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -96.532 flat angles C4'-P-C4' energy: -113.394 flat angles P-C4'-P energy: -75.081 tors. eta vs tors. theta energy: -164.629 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1811.665260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.665260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.634957 (E_RNA) where: Base-Base interactions energy: -1294.228 where: short stacking energy: -528.954 Base-Backbone interact. energy: -1.077 local terms energy: -517.330085 where: bonds (distance) C4'-P energy: -75.844 bonds (distance) P-C4' energy: -97.534 flat angles C4'-P-C4' energy: -111.317 flat angles P-C4'-P energy: -70.326 tors. eta vs tors. theta energy: -162.309 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1795.425880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.425880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.900085 (E_RNA) where: Base-Base interactions energy: -1290.548 where: short stacking energy: -527.174 Base-Backbone interact. energy: -0.681 local terms energy: -505.670992 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -84.324 flat angles C4'-P-C4' energy: -110.921 flat angles P-C4'-P energy: -62.798 tors. eta vs tors. theta energy: -166.821 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1732.102500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.102500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.755586 (E_RNA) where: Base-Base interactions energy: -1231.697 where: short stacking energy: -496.848 Base-Backbone interact. energy: -0.584 local terms energy: -502.474177 where: bonds (distance) C4'-P energy: -74.693 bonds (distance) P-C4' energy: -86.612 flat angles C4'-P-C4' energy: -118.150 flat angles P-C4'-P energy: -74.074 tors. eta vs tors. theta energy: -148.946 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1702.021621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.021621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.343862 (E_RNA) where: Base-Base interactions energy: -1224.191 where: short stacking energy: -481.437 Base-Backbone interact. energy: -1.256 local terms energy: -478.897258 where: bonds (distance) C4'-P energy: -92.566 bonds (distance) P-C4' energy: -78.047 flat angles C4'-P-C4' energy: -96.288 flat angles P-C4'-P energy: -61.395 tors. eta vs tors. theta energy: -150.601 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1672.112459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.345982 (E_RNA) where: Base-Base interactions energy: -1216.598 where: short stacking energy: -460.789 Base-Backbone interact. energy: -1.264 local terms energy: -455.483650 where: bonds (distance) C4'-P energy: -81.752 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -92.661 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -150.520 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1660.894941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.894941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.477669 (E_RNA) where: Base-Base interactions energy: -1207.196 where: short stacking energy: -472.381 Base-Backbone interact. energy: 0.217 local terms energy: -456.499263 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -106.722 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -144.831 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1980.742783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.742783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.339726 (E_RNA) where: Base-Base interactions energy: -1406.727 where: short stacking energy: -572.979 Base-Backbone interact. energy: -1.094 local terms energy: -573.518611 where: bonds (distance) C4'-P energy: -95.765 bonds (distance) P-C4' energy: -105.295 flat angles C4'-P-C4' energy: -113.412 flat angles P-C4'-P energy: -84.508 tors. eta vs tors. theta energy: -174.539 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1899.929637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.929637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.608142 (E_RNA) where: Base-Base interactions energy: -1340.089 where: short stacking energy: -551.469 Base-Backbone interact. energy: -0.603 local terms energy: -560.915809 where: bonds (distance) C4'-P energy: -97.078 bonds (distance) P-C4' energy: -91.951 flat angles C4'-P-C4' energy: -114.720 flat angles P-C4'-P energy: -83.993 tors. eta vs tors. theta energy: -173.173 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1846.789146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.789146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.064979 (E_RNA) where: Base-Base interactions energy: -1337.038 where: short stacking energy: -537.201 Base-Backbone interact. energy: -0.499 local terms energy: -510.527426 where: bonds (distance) C4'-P energy: -81.690 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -73.906 tors. eta vs tors. theta energy: -168.382 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1842.360164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.360164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.151881 (E_RNA) where: Base-Base interactions energy: -1314.014 where: short stacking energy: -556.754 Base-Backbone interact. energy: -0.633 local terms energy: -528.505295 where: bonds (distance) C4'-P energy: -86.486 bonds (distance) P-C4' energy: -91.924 flat angles C4'-P-C4' energy: -107.218 flat angles P-C4'-P energy: -74.469 tors. eta vs tors. theta energy: -168.409 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1767.285074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.285074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.732175 (E_RNA) where: Base-Base interactions energy: -1270.922 where: short stacking energy: -499.391 Base-Backbone interact. energy: -0.274 local terms energy: -497.536336 where: bonds (distance) C4'-P energy: -78.812 bonds (distance) P-C4' energy: -80.366 flat angles C4'-P-C4' energy: -110.904 flat angles P-C4'-P energy: -72.665 tors. eta vs tors. theta energy: -154.790 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1761.917843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.917843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.876173 (E_RNA) where: Base-Base interactions energy: -1280.990 where: short stacking energy: -511.307 Base-Backbone interact. energy: -0.814 local terms energy: -481.072087 where: bonds (distance) C4'-P energy: -88.715 bonds (distance) P-C4' energy: -79.907 flat angles C4'-P-C4' energy: -93.304 flat angles P-C4'-P energy: -61.528 tors. eta vs tors. theta energy: -157.619 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1753.980721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.980721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.350991 (E_RNA) where: Base-Base interactions energy: -1249.898 where: short stacking energy: -507.847 Base-Backbone interact. energy: -1.070 local terms energy: -504.382799 where: bonds (distance) C4'-P energy: -79.572 bonds (distance) P-C4' energy: -99.658 flat angles C4'-P-C4' energy: -95.546 flat angles P-C4'-P energy: -75.466 tors. eta vs tors. theta energy: -154.141 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1691.757059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.757059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.195635 (E_RNA) where: Base-Base interactions energy: -1233.877 where: short stacking energy: -483.902 Base-Backbone interact. energy: 0.036 local terms energy: -459.354915 where: bonds (distance) C4'-P energy: -74.553 bonds (distance) P-C4' energy: -82.932 flat angles C4'-P-C4' energy: -92.064 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -144.424 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1681.774192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.774192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.310488 (E_RNA) where: Base-Base interactions energy: -1209.919 where: short stacking energy: -468.297 Base-Backbone interact. energy: -0.226 local terms energy: -473.166100 where: bonds (distance) C4'-P energy: -80.695 bonds (distance) P-C4' energy: -72.864 flat angles C4'-P-C4' energy: -99.307 flat angles P-C4'-P energy: -67.948 tors. eta vs tors. theta energy: -152.351 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1639.753853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.753853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.910828 (E_RNA) where: Base-Base interactions energy: -1205.519 where: short stacking energy: -464.487 Base-Backbone interact. energy: 0.219 local terms energy: -435.611601 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -66.689 flat angles C4'-P-C4' energy: -99.349 flat angles P-C4'-P energy: -60.579 tors. eta vs tors. theta energy: -147.255 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1964.568789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.568789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.692136 (E_RNA) where: Base-Base interactions energy: -1401.984 where: short stacking energy: -577.115 Base-Backbone interact. energy: -0.161 local terms energy: -563.547254 where: bonds (distance) C4'-P energy: -100.209 bonds (distance) P-C4' energy: -90.769 flat angles C4'-P-C4' energy: -122.821 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -176.532 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1913.316723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.316723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.037008 (E_RNA) where: Base-Base interactions energy: -1344.726 where: short stacking energy: -554.254 Base-Backbone interact. energy: -0.372 local terms energy: -569.939539 where: bonds (distance) C4'-P energy: -102.255 bonds (distance) P-C4' energy: -97.222 flat angles C4'-P-C4' energy: -122.670 flat angles P-C4'-P energy: -78.616 tors. eta vs tors. theta energy: -169.177 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1841.269464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.269464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.223757 (E_RNA) where: Base-Base interactions energy: -1310.762 where: short stacking energy: -538.621 Base-Backbone interact. energy: -0.295 local terms energy: -531.167231 where: bonds (distance) C4'-P energy: -98.948 bonds (distance) P-C4' energy: -80.061 flat angles C4'-P-C4' energy: -114.183 flat angles P-C4'-P energy: -78.128 tors. eta vs tors. theta energy: -159.848 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1851.155466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.155466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.477167 (E_RNA) where: Base-Base interactions energy: -1328.762 where: short stacking energy: -544.104 Base-Backbone interact. energy: -0.017 local terms energy: -523.697719 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -99.339 flat angles C4'-P-C4' energy: -105.169 flat angles P-C4'-P energy: -72.336 tors. eta vs tors. theta energy: -168.643 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1774.233186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.233186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.435502 (E_RNA) where: Base-Base interactions energy: -1292.192 where: short stacking energy: -516.512 Base-Backbone interact. energy: -1.054 local terms energy: -482.189809 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -78.020 flat angles C4'-P-C4' energy: -110.765 flat angles P-C4'-P energy: -68.013 tors. eta vs tors. theta energy: -149.223 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1769.833581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.833581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.839040 (E_RNA) where: Base-Base interactions energy: -1276.248 where: short stacking energy: -511.480 Base-Backbone interact. energy: -1.778 local terms energy: -493.812888 where: bonds (distance) C4'-P energy: -80.936 bonds (distance) P-C4' energy: -89.786 flat angles C4'-P-C4' energy: -108.156 flat angles P-C4'-P energy: -63.912 tors. eta vs tors. theta energy: -151.023 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1734.490311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.490311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.209225 (E_RNA) where: Base-Base interactions energy: -1262.043 where: short stacking energy: -502.668 Base-Backbone interact. energy: -0.470 local terms energy: -473.695897 where: bonds (distance) C4'-P energy: -84.643 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -106.118 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -148.408 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1713.166456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.166456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.220233 (E_RNA) where: Base-Base interactions energy: -1218.683 where: short stacking energy: -475.596 Base-Backbone interact. energy: 0.593 local terms energy: -497.130240 where: bonds (distance) C4'-P energy: -80.631 bonds (distance) P-C4' energy: -88.091 flat angles C4'-P-C4' energy: -105.723 flat angles P-C4'-P energy: -66.950 tors. eta vs tors. theta energy: -155.735 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1686.490700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.490700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.570133 (E_RNA) where: Base-Base interactions energy: -1215.661 where: short stacking energy: -481.452 Base-Backbone interact. energy: -1.015 local terms energy: -471.894010 where: bonds (distance) C4'-P energy: -74.348 bonds (distance) P-C4' energy: -82.445 flat angles C4'-P-C4' energy: -101.869 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -147.031 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1630.253011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.253011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.680268 (E_RNA) where: Base-Base interactions energy: -1207.674 where: short stacking energy: -468.640 Base-Backbone interact. energy: -0.508 local terms energy: -423.497362 where: bonds (distance) C4'-P energy: -74.365 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -78.270 flat angles P-C4'-P energy: -66.081 tors. eta vs tors. theta energy: -143.167 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1956.682239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.682239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.631615 (E_RNA) where: Base-Base interactions energy: -1398.149 where: short stacking energy: -556.719 Base-Backbone interact. energy: -0.832 local terms energy: -558.650608 where: bonds (distance) C4'-P energy: -95.869 bonds (distance) P-C4' energy: -90.408 flat angles C4'-P-C4' energy: -115.403 flat angles P-C4'-P energy: -85.749 tors. eta vs tors. theta energy: -171.221 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1897.240034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.240034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.184902 (E_RNA) where: Base-Base interactions energy: -1346.211 where: short stacking energy: -547.472 Base-Backbone interact. energy: 0.341 local terms energy: -552.314745 where: bonds (distance) C4'-P energy: -100.980 bonds (distance) P-C4' energy: -87.447 flat angles C4'-P-C4' energy: -116.547 flat angles P-C4'-P energy: -74.330 tors. eta vs tors. theta energy: -173.010 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1851.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.416685 (E_RNA) where: Base-Base interactions energy: -1314.443 where: short stacking energy: -522.639 Base-Backbone interact. energy: -0.873 local terms energy: -537.100892 where: bonds (distance) C4'-P energy: -94.605 bonds (distance) P-C4' energy: -81.485 flat angles C4'-P-C4' energy: -116.021 flat angles P-C4'-P energy: -83.280 tors. eta vs tors. theta energy: -161.711 Dist. restrs. and SS energy: 0.890 (S_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: 300 Temperature: 1.050000 Total energy: -1842.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.673031 (E_RNA) where: Base-Base interactions energy: -1315.638 where: short stacking energy: -533.251 Base-Backbone interact. energy: -0.456 local terms energy: -528.579098 where: bonds (distance) C4'-P energy: -80.773 bonds (distance) P-C4' energy: -96.203 flat angles C4'-P-C4' energy: -112.125 flat angles P-C4'-P energy: -74.119 tors. eta vs tors. theta energy: -165.360 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1821.477478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.477478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.381441 (E_RNA) where: Base-Base interactions energy: -1307.268 where: short stacking energy: -516.908 Base-Backbone interact. energy: 0.146 local terms energy: -515.259406 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -97.672 flat angles C4'-P-C4' energy: -115.961 flat angles P-C4'-P energy: -71.918 tors. eta vs tors. theta energy: -151.764 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1772.211881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.211881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.299405 (E_RNA) where: Base-Base interactions energy: -1270.227 where: short stacking energy: -494.871 Base-Backbone interact. energy: -0.230 local terms energy: -502.842533 where: bonds (distance) C4'-P energy: -78.941 bonds (distance) P-C4' energy: -93.323 flat angles C4'-P-C4' energy: -106.275 flat angles P-C4'-P energy: -67.272 tors. eta vs tors. theta energy: -157.032 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1733.631960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.631960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.962002 (E_RNA) where: Base-Base interactions energy: -1233.638 where: short stacking energy: -483.304 Base-Backbone interact. energy: -1.418 local terms energy: -499.905914 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -83.454 flat angles C4'-P-C4' energy: -102.182 flat angles P-C4'-P energy: -76.203 tors. eta vs tors. theta energy: -160.255 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1692.304452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.304452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.608336 (E_RNA) where: Base-Base interactions energy: -1226.543 where: short stacking energy: -480.082 Base-Backbone interact. energy: 0.318 local terms energy: -468.383762 where: bonds (distance) C4'-P energy: -72.678 bonds (distance) P-C4' energy: -85.937 flat angles C4'-P-C4' energy: -102.525 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -150.747 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1660.935082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.935082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.428050 (E_RNA) where: Base-Base interactions energy: -1193.925 where: short stacking energy: -455.882 Base-Backbone interact. energy: -0.783 local terms energy: -467.720726 where: bonds (distance) C4'-P energy: -77.916 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -98.814 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -149.119 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1659.573157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.573157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.301176 (E_RNA) where: Base-Base interactions energy: -1214.328 where: short stacking energy: -459.946 Base-Backbone interact. energy: -0.100 local terms energy: -446.873541 where: bonds (distance) C4'-P energy: -72.137 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -94.414 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -146.331 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1960.999675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.999675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.967599 (E_RNA) where: Base-Base interactions energy: -1384.233 where: short stacking energy: -565.068 Base-Backbone interact. energy: -0.059 local terms energy: -577.675575 where: bonds (distance) C4'-P energy: -107.469 bonds (distance) P-C4' energy: -89.957 flat angles C4'-P-C4' energy: -119.482 flat angles P-C4'-P energy: -84.389 tors. eta vs tors. theta energy: -176.378 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1878.241575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.241575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.198411 (E_RNA) where: Base-Base interactions energy: -1332.149 where: short stacking energy: -533.415 Base-Backbone interact. energy: 0.234 local terms energy: -547.284114 where: bonds (distance) C4'-P energy: -76.544 bonds (distance) P-C4' energy: -110.759 flat angles C4'-P-C4' energy: -106.250 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -163.572 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1868.062315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.062315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.950337 (E_RNA) where: Base-Base interactions energy: -1327.770 where: short stacking energy: -533.851 Base-Backbone interact. energy: -0.544 local terms energy: -541.635459 where: bonds (distance) C4'-P energy: -100.075 bonds (distance) P-C4' energy: -87.220 flat angles C4'-P-C4' energy: -116.243 flat angles P-C4'-P energy: -80.693 tors. eta vs tors. theta energy: -157.404 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1864.262754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.262754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.752951 (E_RNA) where: Base-Base interactions energy: -1339.181 where: short stacking energy: -545.463 Base-Backbone interact. energy: -0.663 local terms energy: -525.909243 where: bonds (distance) C4'-P energy: -89.377 bonds (distance) P-C4' energy: -82.063 flat angles C4'-P-C4' energy: -114.824 flat angles P-C4'-P energy: -73.497 tors. eta vs tors. theta energy: -166.148 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1812.149307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.149307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.676122 (E_RNA) where: Base-Base interactions energy: -1307.801 where: short stacking energy: -517.617 Base-Backbone interact. energy: 1.396 local terms energy: -507.270927 where: bonds (distance) C4'-P energy: -83.188 bonds (distance) P-C4' energy: -84.250 flat angles C4'-P-C4' energy: -106.896 flat angles P-C4'-P energy: -72.721 tors. eta vs tors. theta energy: -160.215 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1770.705410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.705410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.792594 (E_RNA) where: Base-Base interactions energy: -1251.655 where: short stacking energy: -506.221 Base-Backbone interact. energy: -0.778 local terms energy: -520.360002 where: bonds (distance) C4'-P energy: -82.553 bonds (distance) P-C4' energy: -87.583 flat angles C4'-P-C4' energy: -113.084 flat angles P-C4'-P energy: -77.135 tors. eta vs tors. theta energy: -160.005 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1736.679014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.679014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.370212 (E_RNA) where: Base-Base interactions energy: -1229.333 where: short stacking energy: -481.910 Base-Backbone interact. energy: -1.275 local terms energy: -507.762343 where: bonds (distance) C4'-P energy: -84.229 bonds (distance) P-C4' energy: -94.746 flat angles C4'-P-C4' energy: -115.968 flat angles P-C4'-P energy: -71.980 tors. eta vs tors. theta energy: -140.839 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1701.531054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.531054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.467766 (E_RNA) where: Base-Base interactions energy: -1220.794 where: short stacking energy: -475.843 Base-Backbone interact. energy: 2.085 local terms energy: -484.759046 where: bonds (distance) C4'-P energy: -90.978 bonds (distance) P-C4' energy: -89.100 flat angles C4'-P-C4' energy: -106.212 flat angles P-C4'-P energy: -53.576 tors. eta vs tors. theta energy: -144.894 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1674.158826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.158826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.702095 (E_RNA) where: Base-Base interactions energy: -1211.551 where: short stacking energy: -477.606 Base-Backbone interact. energy: -0.379 local terms energy: -464.772637 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -102.433 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -150.385 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1648.057084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.057084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.609194 (E_RNA) where: Base-Base interactions energy: -1190.130 where: short stacking energy: -457.896 Base-Backbone interact. energy: 5.558 local terms energy: -465.036305 where: bonds (distance) C4'-P energy: -78.675 bonds (distance) P-C4' energy: -80.409 flat angles C4'-P-C4' energy: -92.004 flat angles P-C4'-P energy: -62.806 tors. eta vs tors. theta energy: -151.143 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1969.070647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.070647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.747506 (E_RNA) where: Base-Base interactions energy: -1395.591 where: short stacking energy: -578.880 Base-Backbone interact. energy: -0.426 local terms energy: -573.730266 where: bonds (distance) C4'-P energy: -104.073 bonds (distance) P-C4' energy: -88.017 flat angles C4'-P-C4' energy: -114.156 flat angles P-C4'-P energy: -91.520 tors. eta vs tors. theta energy: -175.964 Dist. restrs. and SS energy: 0.677 (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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1903.135360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.135360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.491659 (E_RNA) where: Base-Base interactions energy: -1356.279 where: short stacking energy: -559.269 Base-Backbone interact. energy: -0.686 local terms energy: -547.526214 where: bonds (distance) C4'-P energy: -93.682 bonds (distance) P-C4' energy: -97.006 flat angles C4'-P-C4' energy: -110.592 flat angles P-C4'-P energy: -80.476 tors. eta vs tors. theta energy: -165.769 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1862.473870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.473870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.243448 (E_RNA) where: Base-Base interactions energy: -1320.450 where: short stacking energy: -532.050 Base-Backbone interact. energy: -0.483 local terms energy: -543.309914 where: bonds (distance) C4'-P energy: -104.408 bonds (distance) P-C4' energy: -89.341 flat angles C4'-P-C4' energy: -106.079 flat angles P-C4'-P energy: -76.768 tors. eta vs tors. theta energy: -166.715 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1848.967447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.967447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.867985 (E_RNA) where: Base-Base interactions energy: -1314.248 where: short stacking energy: -533.569 Base-Backbone interact. energy: -0.593 local terms energy: -535.027327 where: bonds (distance) C4'-P energy: -90.601 bonds (distance) P-C4' energy: -96.421 flat angles C4'-P-C4' energy: -106.306 flat angles P-C4'-P energy: -72.940 tors. eta vs tors. theta energy: -168.759 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1804.862534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.862534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.368164 (E_RNA) where: Base-Base interactions energy: -1298.992 where: short stacking energy: -518.383 Base-Backbone interact. energy: -1.247 local terms energy: -506.128989 where: bonds (distance) C4'-P energy: -91.624 bonds (distance) P-C4' energy: -92.326 flat angles C4'-P-C4' energy: -94.805 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -162.195 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1766.942146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.942146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.771809 (E_RNA) where: Base-Base interactions energy: -1268.245 where: short stacking energy: -497.169 Base-Backbone interact. energy: 3.160 local terms energy: -502.686378 where: bonds (distance) C4'-P energy: -87.841 bonds (distance) P-C4' energy: -85.257 flat angles C4'-P-C4' energy: -102.903 flat angles P-C4'-P energy: -64.836 tors. eta vs tors. theta energy: -161.850 Dist. restrs. and SS energy: 0.830 (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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1709.363594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.363594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.401847 (E_RNA) where: Base-Base interactions energy: -1245.712 where: short stacking energy: -499.218 Base-Backbone interact. energy: -0.406 local terms energy: -464.284264 where: bonds (distance) C4'-P energy: -80.624 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -111.112 flat angles P-C4'-P energy: -62.211 tors. eta vs tors. theta energy: -145.931 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1721.205967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.205967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.169289 (E_RNA) where: Base-Base interactions energy: -1230.366 where: short stacking energy: -486.546 Base-Backbone interact. energy: -1.066 local terms energy: -491.737809 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -78.777 flat angles C4'-P-C4' energy: -109.798 flat angles P-C4'-P energy: -74.447 tors. eta vs tors. theta energy: -153.385 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: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1684.861576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.861576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.823602 (E_RNA) where: Base-Base interactions energy: -1248.915 where: short stacking energy: -490.333 Base-Backbone interact. energy: -1.754 local terms energy: -435.154751 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -100.851 flat angles P-C4'-P energy: -65.473 tors. eta vs tors. theta energy: -150.762 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1648.221501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.221501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.810886 (E_RNA) where: Base-Base interactions energy: -1204.570 where: short stacking energy: -467.251 Base-Backbone interact. energy: 1.091 local terms energy: -447.332315 where: bonds (distance) C4'-P energy: -67.863 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -107.135 flat angles P-C4'-P energy: -58.557 tors. eta vs tors. theta energy: -144.557 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1980.614315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.614315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.813481 (E_RNA) where: Base-Base interactions energy: -1398.590 where: short stacking energy: -576.319 Base-Backbone interact. energy: -0.816 local terms energy: -582.407672 where: bonds (distance) C4'-P energy: -108.835 bonds (distance) P-C4' energy: -90.629 flat angles C4'-P-C4' energy: -119.108 flat angles P-C4'-P energy: -86.197 tors. eta vs tors. theta energy: -177.638 Dist. restrs. and SS energy: 1.199 (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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1889.744843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.744843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.768927 (E_RNA) where: Base-Base interactions energy: -1327.769 where: short stacking energy: -533.497 Base-Backbone interact. energy: -0.821 local terms energy: -562.179718 where: bonds (distance) C4'-P energy: -102.813 bonds (distance) P-C4' energy: -103.158 flat angles C4'-P-C4' energy: -118.101 flat angles P-C4'-P energy: -75.712 tors. eta vs tors. theta energy: -162.396 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1862.551101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.551101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.681387 (E_RNA) where: Base-Base interactions energy: -1323.516 where: short stacking energy: -541.372 Base-Backbone interact. energy: -1.030 local terms energy: -539.135733 where: bonds (distance) C4'-P energy: -88.352 bonds (distance) P-C4' energy: -93.217 flat angles C4'-P-C4' energy: -116.743 flat angles P-C4'-P energy: -80.192 tors. eta vs tors. theta energy: -160.633 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1887.158553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.158553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.035557 (E_RNA) where: Base-Base interactions energy: -1337.732 where: short stacking energy: -548.654 Base-Backbone interact. energy: -0.484 local terms energy: -549.819611 where: bonds (distance) C4'-P energy: -99.158 bonds (distance) P-C4' energy: -90.085 flat angles C4'-P-C4' energy: -107.017 flat angles P-C4'-P energy: -81.998 tors. eta vs tors. theta energy: -171.561 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1812.237336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.237336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.768423 (E_RNA) where: Base-Base interactions energy: -1307.591 where: short stacking energy: -519.861 Base-Backbone interact. energy: -0.267 local terms energy: -505.910596 where: bonds (distance) C4'-P energy: -76.973 bonds (distance) P-C4' energy: -79.834 flat angles C4'-P-C4' energy: -117.383 flat angles P-C4'-P energy: -73.466 tors. eta vs tors. theta energy: -158.253 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1747.866331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.866331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.542294 (E_RNA) where: Base-Base interactions energy: -1267.506 where: short stacking energy: -504.138 Base-Backbone interact. energy: -0.618 local terms energy: -481.418380 where: bonds (distance) C4'-P energy: -83.674 bonds (distance) P-C4' energy: -71.665 flat angles C4'-P-C4' energy: -104.034 flat angles P-C4'-P energy: -67.081 tors. eta vs tors. theta energy: -154.965 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1741.831432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.831432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.361709 (E_RNA) where: Base-Base interactions energy: -1248.370 where: short stacking energy: -504.371 Base-Backbone interact. energy: -0.477 local terms energy: -494.514172 where: bonds (distance) C4'-P energy: -77.555 bonds (distance) P-C4' energy: -88.496 flat angles C4'-P-C4' energy: -104.005 flat angles P-C4'-P energy: -74.767 tors. eta vs tors. theta energy: -149.691 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1704.060386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.060386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.363734 (E_RNA) where: Base-Base interactions energy: -1239.554 where: short stacking energy: -496.661 Base-Backbone interact. energy: -0.307 local terms energy: -466.503003 where: bonds (distance) C4'-P energy: -67.401 bonds (distance) P-C4' energy: -82.511 flat angles C4'-P-C4' energy: -108.758 flat angles P-C4'-P energy: -61.133 tors. eta vs tors. theta energy: -146.700 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1663.424420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.424420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.645594 (E_RNA) where: Base-Base interactions energy: -1204.904 where: short stacking energy: -466.098 Base-Backbone interact. energy: -0.867 local terms energy: -460.874759 where: bonds (distance) C4'-P energy: -76.470 bonds (distance) P-C4' energy: -76.599 flat angles C4'-P-C4' energy: -100.783 flat angles P-C4'-P energy: -65.281 tors. eta vs tors. theta energy: -141.742 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1595.186474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.186474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.149910 (E_RNA) where: Base-Base interactions energy: -1153.829 where: short stacking energy: -450.292 Base-Backbone interact. energy: -0.444 local terms energy: -442.876327 where: bonds (distance) C4'-P energy: -83.002 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -86.624 flat angles P-C4'-P energy: -66.811 tors. eta vs tors. theta energy: -135.620 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: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1921.528455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.528455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.387604 (E_RNA) where: Base-Base interactions energy: -1364.942 where: short stacking energy: -549.190 Base-Backbone interact. energy: -1.206 local terms energy: -556.239066 where: bonds (distance) C4'-P energy: -94.130 bonds (distance) P-C4' energy: -89.271 flat angles C4'-P-C4' energy: -116.748 flat angles P-C4'-P energy: -85.314 tors. eta vs tors. theta energy: -170.777 Dist. restrs. and SS energy: 0.859 (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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1950.241298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.241298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.215929 (E_RNA) where: Base-Base interactions energy: -1392.877 where: short stacking energy: -575.991 Base-Backbone interact. energy: 1.481 local terms energy: -559.819951 where: bonds (distance) C4'-P energy: -79.232 bonds (distance) P-C4' energy: -94.366 flat angles C4'-P-C4' energy: -114.895 flat angles P-C4'-P energy: -91.606 tors. eta vs tors. theta energy: -179.721 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1868.788437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.788437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.883583 (E_RNA) where: Base-Base interactions energy: -1338.296 where: short stacking energy: -544.571 Base-Backbone interact. energy: -0.182 local terms energy: -531.405048 where: bonds (distance) C4'-P energy: -82.904 bonds (distance) P-C4' energy: -92.662 flat angles C4'-P-C4' energy: -115.291 flat angles P-C4'-P energy: -72.773 tors. eta vs tors. theta energy: -167.776 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1863.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.390399 (E_RNA) where: Base-Base interactions energy: -1319.184 where: short stacking energy: -536.402 Base-Backbone interact. energy: 0.371 local terms energy: -545.577292 where: bonds (distance) C4'-P energy: -94.412 bonds (distance) P-C4' energy: -93.102 flat angles C4'-P-C4' energy: -115.100 flat angles P-C4'-P energy: -78.393 tors. eta vs tors. theta energy: -164.570 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1799.771637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.771637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.918506 (E_RNA) where: Base-Base interactions energy: -1280.697 where: short stacking energy: -509.021 Base-Backbone interact. energy: -0.081 local terms energy: -520.141341 where: bonds (distance) C4'-P energy: -85.081 bonds (distance) P-C4' energy: -86.339 flat angles C4'-P-C4' energy: -106.470 flat angles P-C4'-P energy: -82.801 tors. eta vs tors. theta energy: -159.451 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1746.695581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.695581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.260370 (E_RNA) where: Base-Base interactions energy: -1227.017 where: short stacking energy: -505.424 Base-Backbone interact. energy: -0.283 local terms energy: -520.960350 where: bonds (distance) C4'-P energy: -90.571 bonds (distance) P-C4' energy: -90.308 flat angles C4'-P-C4' energy: -108.787 flat angles P-C4'-P energy: -78.748 tors. eta vs tors. theta energy: -152.547 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1742.439006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.439006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.380602 (E_RNA) where: Base-Base interactions energy: -1240.387 where: short stacking energy: -487.899 Base-Backbone interact. energy: 0.085 local terms energy: -503.078599 where: bonds (distance) C4'-P energy: -101.967 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -94.639 flat angles P-C4'-P energy: -72.994 tors. eta vs tors. theta energy: -159.315 Dist. restrs. and SS energy: 0.942 (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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1693.894306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.894306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.312383 (E_RNA) where: Base-Base interactions energy: -1227.288 where: short stacking energy: -488.278 Base-Backbone interact. energy: -0.823 local terms energy: -467.201130 where: bonds (distance) C4'-P energy: -70.723 bonds (distance) P-C4' energy: -75.968 flat angles C4'-P-C4' energy: -104.563 flat angles P-C4'-P energy: -59.712 tors. eta vs tors. theta energy: -156.235 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1659.141376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.141376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.791340 (E_RNA) where: Base-Base interactions energy: -1197.352 where: short stacking energy: -471.530 Base-Backbone interact. energy: -0.418 local terms energy: -465.021443 where: bonds (distance) C4'-P energy: -66.508 bonds (distance) P-C4' energy: -90.475 flat angles C4'-P-C4' energy: -92.002 flat angles P-C4'-P energy: -70.433 tors. eta vs tors. theta energy: -145.604 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1634.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.173554 (E_RNA) where: Base-Base interactions energy: -1211.964 where: short stacking energy: -466.107 Base-Backbone interact. energy: 1.309 local terms energy: -425.518709 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -90.502 flat angles P-C4'-P energy: -67.957 tors. eta vs tors. theta energy: -152.599 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1943.105327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.105327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.057321 (E_RNA) where: Base-Base interactions energy: -1369.906 where: short stacking energy: -544.961 Base-Backbone interact. energy: -0.610 local terms energy: -573.541586 where: bonds (distance) C4'-P energy: -102.064 bonds (distance) P-C4' energy: -102.703 flat angles C4'-P-C4' energy: -113.535 flat angles P-C4'-P energy: -88.241 tors. eta vs tors. theta energy: -166.999 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1912.048908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.048908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.932251 (E_RNA) where: Base-Base interactions energy: -1361.307 where: short stacking energy: -557.371 Base-Backbone interact. energy: -0.362 local terms energy: -551.262656 where: bonds (distance) C4'-P energy: -93.532 bonds (distance) P-C4' energy: -82.801 flat angles C4'-P-C4' energy: -117.029 flat angles P-C4'-P energy: -83.860 tors. eta vs tors. theta energy: -174.041 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1918.513645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.513645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.051615 (E_RNA) where: Base-Base interactions energy: -1366.726 where: short stacking energy: -564.923 Base-Backbone interact. energy: -0.469 local terms energy: -552.856842 where: bonds (distance) C4'-P energy: -94.845 bonds (distance) P-C4' energy: -83.686 flat angles C4'-P-C4' energy: -110.217 flat angles P-C4'-P energy: -80.059 tors. eta vs tors. theta energy: -184.050 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1860.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.529986 (E_RNA) where: Base-Base interactions energy: -1322.630 where: short stacking energy: -545.699 Base-Backbone interact. energy: -0.952 local terms energy: -537.948654 where: bonds (distance) C4'-P energy: -88.983 bonds (distance) P-C4' energy: -92.216 flat angles C4'-P-C4' energy: -112.541 flat angles P-C4'-P energy: -77.439 tors. eta vs tors. theta energy: -166.771 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1809.627234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.627234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.862170 (E_RNA) where: Base-Base interactions energy: -1317.737 where: short stacking energy: -536.474 Base-Backbone interact. energy: -0.536 local terms energy: -493.589424 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -87.075 flat angles C4'-P-C4' energy: -96.797 flat angles P-C4'-P energy: -73.043 tors. eta vs tors. theta energy: -163.291 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1758.595475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.595475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.610150 (E_RNA) where: Base-Base interactions energy: -1271.695 where: short stacking energy: -507.084 Base-Backbone interact. energy: -1.013 local terms energy: -487.901903 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -101.306 flat angles P-C4'-P energy: -76.458 tors. eta vs tors. theta energy: -152.826 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1711.015048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.015048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.637407 (E_RNA) where: Base-Base interactions energy: -1213.127 where: short stacking energy: -470.920 Base-Backbone interact. energy: -0.133 local terms energy: -499.376803 where: bonds (distance) C4'-P energy: -86.072 bonds (distance) P-C4' energy: -93.366 flat angles C4'-P-C4' energy: -101.636 flat angles P-C4'-P energy: -72.782 tors. eta vs tors. theta energy: -145.521 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1709.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.997679 (E_RNA) where: Base-Base interactions energy: -1238.751 where: short stacking energy: -485.106 Base-Backbone interact. energy: -0.159 local terms energy: -472.088002 where: bonds (distance) C4'-P energy: -76.723 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -99.946 flat angles P-C4'-P energy: -64.007 tors. eta vs tors. theta energy: -150.892 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1668.979069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.979069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.678137 (E_RNA) where: Base-Base interactions energy: -1211.938 where: short stacking energy: -469.442 Base-Backbone interact. energy: -0.331 local terms energy: -458.409136 where: bonds (distance) C4'-P energy: -74.887 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -103.400 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -153.113 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1644.419221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.419221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.048191 (E_RNA) where: Base-Base interactions energy: -1202.759 where: short stacking energy: -450.276 Base-Backbone interact. energy: 1.930 local terms energy: -445.219170 where: bonds (distance) C4'-P energy: -75.747 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -95.322 flat angles P-C4'-P energy: -65.939 tors. eta vs tors. theta energy: -141.631 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1915.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.504561 (E_RNA) where: Base-Base interactions energy: -1352.668 where: short stacking energy: -561.217 Base-Backbone interact. energy: -0.729 local terms energy: -563.107273 where: bonds (distance) C4'-P energy: -96.903 bonds (distance) P-C4' energy: -92.801 flat angles C4'-P-C4' energy: -108.597 flat angles P-C4'-P energy: -93.140 tors. eta vs tors. theta energy: -171.667 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1893.215316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.215316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.113302 (E_RNA) where: Base-Base interactions energy: -1351.292 where: short stacking energy: -560.741 Base-Backbone interact. energy: -1.242 local terms energy: -541.579263 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -108.156 flat angles C4'-P-C4' energy: -105.843 flat angles P-C4'-P energy: -79.292 tors. eta vs tors. theta energy: -167.110 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: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1905.491432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.491432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.467834 (E_RNA) where: Base-Base interactions energy: -1361.270 where: short stacking energy: -552.740 Base-Backbone interact. energy: 1.053 local terms energy: -546.251192 where: bonds (distance) C4'-P energy: -94.403 bonds (distance) P-C4' energy: -97.749 flat angles C4'-P-C4' energy: -103.014 flat angles P-C4'-P energy: -82.699 tors. eta vs tors. theta energy: -168.387 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1881.023492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.023492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.174394 (E_RNA) where: Base-Base interactions energy: -1337.114 where: short stacking energy: -538.889 Base-Backbone interact. energy: -1.115 local terms energy: -543.945271 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -96.686 flat angles C4'-P-C4' energy: -110.705 flat angles P-C4'-P energy: -85.486 tors. eta vs tors. theta energy: -171.082 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1815.337480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.337480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.077726 (E_RNA) where: Base-Base interactions energy: -1288.784 where: short stacking energy: -510.673 Base-Backbone interact. energy: -1.401 local terms energy: -526.893458 where: bonds (distance) C4'-P energy: -105.280 bonds (distance) P-C4' energy: -76.431 flat angles C4'-P-C4' energy: -108.955 flat angles P-C4'-P energy: -80.921 tors. eta vs tors. theta energy: -155.306 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1760.293830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.293830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.257887 (E_RNA) where: Base-Base interactions energy: -1269.644 where: short stacking energy: -497.746 Base-Backbone interact. energy: -1.722 local terms energy: -489.892034 where: bonds (distance) C4'-P energy: -83.567 bonds (distance) P-C4' energy: -84.424 flat angles C4'-P-C4' energy: -103.477 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -152.944 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1713.857611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.857611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.336789 (E_RNA) where: Base-Base interactions energy: -1242.017 where: short stacking energy: -485.909 Base-Backbone interact. energy: 1.049 local terms energy: -474.368165 where: bonds (distance) C4'-P energy: -71.690 bonds (distance) P-C4' energy: -92.143 flat angles C4'-P-C4' energy: -102.621 flat angles P-C4'-P energy: -70.007 tors. eta vs tors. theta energy: -137.906 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1705.990660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.990660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.840284 (E_RNA) where: Base-Base interactions energy: -1210.516 where: short stacking energy: -473.132 Base-Backbone interact. energy: 0.196 local terms energy: -497.520875 where: bonds (distance) C4'-P energy: -73.957 bonds (distance) P-C4' energy: -90.807 flat angles C4'-P-C4' energy: -105.561 flat angles P-C4'-P energy: -77.821 tors. eta vs tors. theta energy: -149.375 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1679.415394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.415394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.951975 (E_RNA) where: Base-Base interactions energy: -1214.512 where: short stacking energy: -469.767 Base-Backbone interact. energy: 0.580 local terms energy: -467.019331 where: bonds (distance) C4'-P energy: -73.691 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -102.105 flat angles P-C4'-P energy: -65.291 tors. eta vs tors. theta energy: -154.037 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1655.690233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.690233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.465542 (E_RNA) where: Base-Base interactions energy: -1199.066 where: short stacking energy: -466.532 Base-Backbone interact. energy: -0.874 local terms energy: -457.525167 where: bonds (distance) C4'-P energy: -75.753 bonds (distance) P-C4' energy: -84.903 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -68.479 tors. eta vs tors. theta energy: -147.974 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1924.400303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.400303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.918620 (E_RNA) where: Base-Base interactions energy: -1356.651 where: short stacking energy: -553.642 Base-Backbone interact. energy: -1.985 local terms energy: -567.282409 where: bonds (distance) C4'-P energy: -90.204 bonds (distance) P-C4' energy: -105.969 flat angles C4'-P-C4' energy: -118.931 flat angles P-C4'-P energy: -82.147 tors. eta vs tors. theta energy: -170.031 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1925.401428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.401428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.994440 (E_RNA) where: Base-Base interactions energy: -1381.962 where: short stacking energy: -565.155 Base-Backbone interact. energy: -0.101 local terms energy: -543.930838 where: bonds (distance) C4'-P energy: -81.573 bonds (distance) P-C4' energy: -85.211 flat angles C4'-P-C4' energy: -113.446 flat angles P-C4'-P energy: -87.652 tors. eta vs tors. theta energy: -176.048 Dist. restrs. and SS energy: 0.593 (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: 307 Temperature: 1.000000 Total energy: -1886.911670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.911670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.909654 (E_RNA) where: Base-Base interactions energy: -1343.105 where: short stacking energy: -546.977 Base-Backbone interact. energy: 1.766 local terms energy: -546.570727 where: bonds (distance) C4'-P energy: -95.684 bonds (distance) P-C4' energy: -91.493 flat angles C4'-P-C4' energy: -110.141 flat angles P-C4'-P energy: -80.114 tors. eta vs tors. theta energy: -169.138 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1848.763952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.763952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.038689 (E_RNA) where: Base-Base interactions energy: -1320.438 where: short stacking energy: -535.472 Base-Backbone interact. energy: -2.151 local terms energy: -527.449566 where: bonds (distance) C4'-P energy: -85.860 bonds (distance) P-C4' energy: -96.086 flat angles C4'-P-C4' energy: -106.107 flat angles P-C4'-P energy: -70.544 tors. eta vs tors. theta energy: -168.853 Dist. restrs. and SS energy: 1.275 (S_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: 307 Temperature: 1.100000 Total energy: -1812.718903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.718903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.501490 (E_RNA) where: Base-Base interactions energy: -1302.111 where: short stacking energy: -520.329 Base-Backbone interact. energy: -0.592 local terms energy: -511.797965 where: bonds (distance) C4'-P energy: -89.553 bonds (distance) P-C4' energy: -90.287 flat angles C4'-P-C4' energy: -102.408 flat angles P-C4'-P energy: -68.032 tors. eta vs tors. theta energy: -161.518 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1763.146271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.146271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.096241 (E_RNA) where: Base-Base interactions energy: -1264.258 where: short stacking energy: -496.624 Base-Backbone interact. energy: 0.029 local terms energy: -500.867282 where: bonds (distance) C4'-P energy: -90.560 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -107.690 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -150.743 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1731.258026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.258026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.216068 (E_RNA) where: Base-Base interactions energy: -1246.323 where: short stacking energy: -501.746 Base-Backbone interact. energy: 1.862 local terms energy: -488.755707 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -83.402 flat angles C4'-P-C4' energy: -104.062 flat angles P-C4'-P energy: -68.733 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1739.092517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.092517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.065789 (E_RNA) where: Base-Base interactions energy: -1234.720 where: short stacking energy: -482.450 Base-Backbone interact. energy: 1.517 local terms energy: -507.862380 where: bonds (distance) C4'-P energy: -85.484 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -105.379 flat angles P-C4'-P energy: -80.731 tors. eta vs tors. theta energy: -157.415 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1687.061641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.061641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.693139 (E_RNA) where: Base-Base interactions energy: -1216.039 where: short stacking energy: -478.141 Base-Backbone interact. energy: 2.336 local terms energy: -474.990369 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -85.361 flat angles C4'-P-C4' energy: -89.624 flat angles P-C4'-P energy: -66.925 tors. eta vs tors. theta energy: -155.666 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1625.933530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.933530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.436716 (E_RNA) where: Base-Base interactions energy: -1181.447 where: short stacking energy: -460.355 Base-Backbone interact. energy: -0.580 local terms energy: -445.409671 where: bonds (distance) C4'-P energy: -74.270 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -97.308 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -141.820 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1943.855923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.855923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.882744 (E_RNA) where: Base-Base interactions energy: -1381.537 where: short stacking energy: -572.510 Base-Backbone interact. energy: -0.016 local terms energy: -563.329678 where: bonds (distance) C4'-P energy: -87.932 bonds (distance) P-C4' energy: -101.316 flat angles C4'-P-C4' energy: -119.882 flat angles P-C4'-P energy: -83.722 tors. eta vs tors. theta energy: -170.478 Dist. restrs. and SS energy: 1.027 (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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1910.868028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.868028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.138376 (E_RNA) where: Base-Base interactions energy: -1370.198 where: short stacking energy: -571.157 Base-Backbone interact. energy: -0.610 local terms energy: -541.329968 where: bonds (distance) C4'-P energy: -88.485 bonds (distance) P-C4' energy: -82.709 flat angles C4'-P-C4' energy: -117.307 flat angles P-C4'-P energy: -80.873 tors. eta vs tors. theta energy: -171.957 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1888.583511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.583511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.329738 (E_RNA) where: Base-Base interactions energy: -1336.792 where: short stacking energy: -532.283 Base-Backbone interact. energy: -0.272 local terms energy: -552.265848 where: bonds (distance) C4'-P energy: -99.953 bonds (distance) P-C4' energy: -94.394 flat angles C4'-P-C4' energy: -114.373 flat angles P-C4'-P energy: -75.409 tors. eta vs tors. theta energy: -168.138 Dist. restrs. and SS energy: 0.746 (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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1860.395741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.395741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.268697 (E_RNA) where: Base-Base interactions energy: -1321.871 where: short stacking energy: -547.387 Base-Backbone interact. energy: -0.002 local terms energy: -540.396034 where: bonds (distance) C4'-P energy: -93.286 bonds (distance) P-C4' energy: -93.880 flat angles C4'-P-C4' energy: -105.806 flat angles P-C4'-P energy: -80.722 tors. eta vs tors. theta energy: -166.702 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1802.167725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.167725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.334957 (E_RNA) where: Base-Base interactions energy: -1281.227 where: short stacking energy: -512.287 Base-Backbone interact. energy: -0.436 local terms energy: -521.671514 where: bonds (distance) C4'-P energy: -85.223 bonds (distance) P-C4' energy: -92.687 flat angles C4'-P-C4' energy: -111.715 flat angles P-C4'-P energy: -78.059 tors. eta vs tors. theta energy: -153.987 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1760.495015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.495015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.502768 (E_RNA) where: Base-Base interactions energy: -1266.684 where: short stacking energy: -501.512 Base-Backbone interact. energy: -1.045 local terms energy: -495.773834 where: bonds (distance) C4'-P energy: -86.569 bonds (distance) P-C4' energy: -88.329 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -64.030 tors. eta vs tors. theta energy: -155.395 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1730.126617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.126617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.354778 (E_RNA) where: Base-Base interactions energy: -1258.726 where: short stacking energy: -495.837 Base-Backbone interact. energy: -0.430 local terms energy: -472.199183 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -79.248 flat angles C4'-P-C4' energy: -95.124 flat angles P-C4'-P energy: -74.381 tors. eta vs tors. theta energy: -159.269 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1714.435707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.435707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.758796 (E_RNA) where: Base-Base interactions energy: -1250.274 where: short stacking energy: -483.082 Base-Backbone interact. energy: -1.329 local terms energy: -464.156511 where: bonds (distance) C4'-P energy: -65.178 bonds (distance) P-C4' energy: -84.783 flat angles C4'-P-C4' energy: -96.874 flat angles P-C4'-P energy: -72.988 tors. eta vs tors. theta energy: -144.334 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1668.234809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.234809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.036785 (E_RNA) where: Base-Base interactions energy: -1179.042 where: short stacking energy: -466.679 Base-Backbone interact. energy: 0.063 local terms energy: -492.057269 where: bonds (distance) C4'-P energy: -81.153 bonds (distance) P-C4' energy: -82.775 flat angles C4'-P-C4' energy: -101.167 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -145.295 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1617.440180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.440180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.102157 (E_RNA) where: Base-Base interactions energy: -1157.073 where: short stacking energy: -453.506 Base-Backbone interact. energy: -1.068 local terms energy: -460.961348 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -91.066 flat angles C4'-P-C4' energy: -97.595 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -145.572 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1936.505753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.505753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.515139 (E_RNA) where: Base-Base interactions energy: -1385.974 where: short stacking energy: -578.968 Base-Backbone interact. energy: 0.144 local terms energy: -551.685253 where: bonds (distance) C4'-P energy: -89.658 bonds (distance) P-C4' energy: -93.858 flat angles C4'-P-C4' energy: -121.276 flat angles P-C4'-P energy: -75.894 tors. eta vs tors. theta energy: -171.000 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1896.104297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.104297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.628278 (E_RNA) where: Base-Base interactions energy: -1365.983 where: short stacking energy: -565.255 Base-Backbone interact. energy: 1.228 local terms energy: -531.873299 where: bonds (distance) C4'-P energy: -89.529 bonds (distance) P-C4' energy: -93.551 flat angles C4'-P-C4' energy: -92.551 flat angles P-C4'-P energy: -82.568 tors. eta vs tors. theta energy: -173.674 Dist. restrs. and SS energy: 0.524 (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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1896.724186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.724186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.755442 (E_RNA) where: Base-Base interactions energy: -1345.188 where: short stacking energy: -544.242 Base-Backbone interact. energy: -0.544 local terms energy: -552.023643 where: bonds (distance) C4'-P energy: -90.026 bonds (distance) P-C4' energy: -98.496 flat angles C4'-P-C4' energy: -109.692 flat angles P-C4'-P energy: -76.950 tors. eta vs tors. theta energy: -176.860 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1869.607074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.607074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.825270 (E_RNA) where: Base-Base interactions energy: -1335.418 where: short stacking energy: -544.184 Base-Backbone interact. energy: -1.259 local terms energy: -534.148520 where: bonds (distance) C4'-P energy: -85.518 bonds (distance) P-C4' energy: -94.014 flat angles C4'-P-C4' energy: -114.310 flat angles P-C4'-P energy: -70.024 tors. eta vs tors. theta energy: -170.282 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1774.500339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.500339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.145663 (E_RNA) where: Base-Base interactions energy: -1275.836 where: short stacking energy: -509.716 Base-Backbone interact. energy: -0.416 local terms energy: -499.893820 where: bonds (distance) C4'-P energy: -79.999 bonds (distance) P-C4' energy: -95.375 flat angles C4'-P-C4' energy: -108.571 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -158.432 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1735.141472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.141472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.799654 (E_RNA) where: Base-Base interactions energy: -1244.904 where: short stacking energy: -495.899 Base-Backbone interact. energy: 2.566 local terms energy: -494.461970 where: bonds (distance) C4'-P energy: -86.278 bonds (distance) P-C4' energy: -90.621 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -67.821 tors. eta vs tors. theta energy: -146.554 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1738.069105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.069105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.147253 (E_RNA) where: Base-Base interactions energy: -1243.392 where: short stacking energy: -495.640 Base-Backbone interact. energy: -1.044 local terms energy: -494.711202 where: bonds (distance) C4'-P energy: -83.727 bonds (distance) P-C4' energy: -82.074 flat angles C4'-P-C4' energy: -102.480 flat angles P-C4'-P energy: -73.211 tors. eta vs tors. theta energy: -153.220 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1688.345080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.345080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.563979 (E_RNA) where: Base-Base interactions energy: -1215.979 where: short stacking energy: -477.338 Base-Backbone interact. energy: -0.456 local terms energy: -473.129157 where: bonds (distance) C4'-P energy: -72.945 bonds (distance) P-C4' energy: -73.108 flat angles C4'-P-C4' energy: -100.187 flat angles P-C4'-P energy: -70.174 tors. eta vs tors. theta energy: -156.715 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1665.251533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.251533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.808832 (E_RNA) where: Base-Base interactions energy: -1192.714 where: short stacking energy: -460.591 Base-Backbone interact. energy: -1.004 local terms energy: -473.091224 where: bonds (distance) C4'-P energy: -75.292 bonds (distance) P-C4' energy: -92.640 flat angles C4'-P-C4' energy: -102.605 flat angles P-C4'-P energy: -63.540 tors. eta vs tors. theta energy: -139.013 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1670.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.551694 (E_RNA) where: Base-Base interactions energy: -1212.826 where: short stacking energy: -468.392 Base-Backbone interact. energy: -0.066 local terms energy: -459.658940 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -82.166 flat angles C4'-P-C4' energy: -92.692 flat angles P-C4'-P energy: -65.568 tors. eta vs tors. theta energy: -150.752 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1929.047044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.047044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.502618 (E_RNA) where: Base-Base interactions energy: -1378.253 where: short stacking energy: -563.052 Base-Backbone interact. energy: -0.494 local terms energy: -550.755561 where: bonds (distance) C4'-P energy: -88.460 bonds (distance) P-C4' energy: -96.455 flat angles C4'-P-C4' energy: -109.974 flat angles P-C4'-P energy: -83.212 tors. eta vs tors. theta energy: -172.654 Dist. restrs. and SS energy: 0.456 (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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1902.079827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.079827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.328244 (E_RNA) where: Base-Base interactions energy: -1351.285 where: short stacking energy: -549.989 Base-Backbone interact. energy: -1.256 local terms energy: -550.787010 where: bonds (distance) C4'-P energy: -98.924 bonds (distance) P-C4' energy: -96.328 flat angles C4'-P-C4' energy: -112.809 flat angles P-C4'-P energy: -71.216 tors. eta vs tors. theta energy: -171.510 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1912.108277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.108277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.205507 (E_RNA) where: Base-Base interactions energy: -1343.387 where: short stacking energy: -558.555 Base-Backbone interact. energy: -0.405 local terms energy: -569.413898 where: bonds (distance) C4'-P energy: -99.733 bonds (distance) P-C4' energy: -103.884 flat angles C4'-P-C4' energy: -106.309 flat angles P-C4'-P energy: -77.877 tors. eta vs tors. theta energy: -181.610 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1831.589594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.589594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.489954 (E_RNA) where: Base-Base interactions energy: -1318.980 where: short stacking energy: -530.762 Base-Backbone interact. energy: -0.120 local terms energy: -514.390560 where: bonds (distance) C4'-P energy: -81.320 bonds (distance) P-C4' energy: -86.515 flat angles C4'-P-C4' energy: -109.387 flat angles P-C4'-P energy: -73.870 tors. eta vs tors. theta energy: -163.298 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1807.656024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.656024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.585392 (E_RNA) where: Base-Base interactions energy: -1289.098 where: short stacking energy: -514.878 Base-Backbone interact. energy: -0.844 local terms energy: -518.643586 where: bonds (distance) C4'-P energy: -80.921 bonds (distance) P-C4' energy: -86.704 flat angles C4'-P-C4' energy: -116.948 flat angles P-C4'-P energy: -78.552 tors. eta vs tors. theta energy: -155.518 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1798.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.228796 (E_RNA) where: Base-Base interactions energy: -1282.457 where: short stacking energy: -513.310 Base-Backbone interact. energy: -1.779 local terms energy: -514.993526 where: bonds (distance) C4'-P energy: -86.496 bonds (distance) P-C4' energy: -91.452 flat angles C4'-P-C4' energy: -112.196 flat angles P-C4'-P energy: -73.928 tors. eta vs tors. theta energy: -150.922 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1730.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.327211 (E_RNA) where: Base-Base interactions energy: -1252.498 where: short stacking energy: -500.890 Base-Backbone interact. energy: -0.345 local terms energy: -479.484246 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -85.853 flat angles C4'-P-C4' energy: -100.924 flat angles P-C4'-P energy: -71.280 tors. eta vs tors. theta energy: -148.782 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1699.989491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.989491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.376558 (E_RNA) where: Base-Base interactions energy: -1262.246 where: short stacking energy: -484.791 Base-Backbone interact. energy: 10.741 local terms energy: -449.872377 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -86.516 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -149.586 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1686.054753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.054753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.265256 (E_RNA) where: Base-Base interactions energy: -1220.035 where: short stacking energy: -457.876 Base-Backbone interact. energy: -0.368 local terms energy: -466.861981 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -79.870 flat angles C4'-P-C4' energy: -110.870 flat angles P-C4'-P energy: -67.698 tors. eta vs tors. theta energy: -153.159 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1671.587404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.587404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.466109 (E_RNA) where: Base-Base interactions energy: -1200.892 where: short stacking energy: -474.568 Base-Backbone interact. energy: -0.496 local terms energy: -472.078364 where: bonds (distance) C4'-P energy: -85.969 bonds (distance) P-C4' energy: -76.353 flat angles C4'-P-C4' energy: -97.099 flat angles P-C4'-P energy: -63.160 tors. eta vs tors. theta energy: -149.498 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1919.424304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.424304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.596407 (E_RNA) where: Base-Base interactions energy: -1369.839 where: short stacking energy: -549.215 Base-Backbone interact. energy: 1.345 local terms energy: -552.102258 where: bonds (distance) C4'-P energy: -89.447 bonds (distance) P-C4' energy: -93.679 flat angles C4'-P-C4' energy: -113.057 flat angles P-C4'-P energy: -80.894 tors. eta vs tors. theta energy: -175.026 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1904.579746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.579746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.416496 (E_RNA) where: Base-Base interactions energy: -1353.332 where: short stacking energy: -558.286 Base-Backbone interact. energy: 0.771 local terms energy: -552.855358 where: bonds (distance) C4'-P energy: -92.557 bonds (distance) P-C4' energy: -98.175 flat angles C4'-P-C4' energy: -113.518 flat angles P-C4'-P energy: -78.037 tors. eta vs tors. theta energy: -170.567 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1868.799212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.799212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.103190 (E_RNA) where: Base-Base interactions energy: -1335.619 where: short stacking energy: -544.338 Base-Backbone interact. energy: -0.304 local terms energy: -534.180315 where: bonds (distance) C4'-P energy: -93.831 bonds (distance) P-C4' energy: -90.348 flat angles C4'-P-C4' energy: -105.048 flat angles P-C4'-P energy: -73.583 tors. eta vs tors. theta energy: -171.370 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1822.770480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.770480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.524852 (E_RNA) where: Base-Base interactions energy: -1289.784 where: short stacking energy: -505.322 Base-Backbone interact. energy: -0.761 local terms energy: -533.979596 where: bonds (distance) C4'-P energy: -97.941 bonds (distance) P-C4' energy: -97.214 flat angles C4'-P-C4' energy: -103.216 flat angles P-C4'-P energy: -78.216 tors. eta vs tors. theta energy: -157.392 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1827.447074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.447074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.051808 (E_RNA) where: Base-Base interactions energy: -1297.597 where: short stacking energy: -536.263 Base-Backbone interact. energy: -0.934 local terms energy: -531.521437 where: bonds (distance) C4'-P energy: -83.972 bonds (distance) P-C4' energy: -92.478 flat angles C4'-P-C4' energy: -115.135 flat angles P-C4'-P energy: -72.072 tors. eta vs tors. theta energy: -167.864 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1770.253773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.253773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.711461 (E_RNA) where: Base-Base interactions energy: -1261.751 where: short stacking energy: -497.212 Base-Backbone interact. energy: -0.785 local terms energy: -509.175123 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -86.409 flat angles C4'-P-C4' energy: -111.914 flat angles P-C4'-P energy: -71.812 tors. eta vs tors. theta energy: -155.053 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1739.746531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.746531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.634840 (E_RNA) where: Base-Base interactions energy: -1245.818 where: short stacking energy: -506.916 Base-Backbone interact. energy: -1.673 local terms energy: -494.143430 where: bonds (distance) C4'-P energy: -80.668 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -103.566 flat angles P-C4'-P energy: -79.027 tors. eta vs tors. theta energy: -159.652 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1708.181532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.181532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.416716 (E_RNA) where: Base-Base interactions energy: -1214.228 where: short stacking energy: -473.818 Base-Backbone interact. energy: 4.519 local terms energy: -499.707765 where: bonds (distance) C4'-P energy: -77.983 bonds (distance) P-C4' energy: -96.655 flat angles C4'-P-C4' energy: -103.411 flat angles P-C4'-P energy: -73.047 tors. eta vs tors. theta energy: -148.611 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1679.696470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.910606 (E_RNA) where: Base-Base interactions energy: -1218.202 where: short stacking energy: -491.777 Base-Backbone interact. energy: 1.113 local terms energy: -463.821745 where: bonds (distance) C4'-P energy: -86.346 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -89.455 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -148.623 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1637.635555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.635555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.876381 (E_RNA) where: Base-Base interactions energy: -1183.431 where: short stacking energy: -465.910 Base-Backbone interact. energy: 1.892 local terms energy: -458.337703 where: bonds (distance) C4'-P energy: -93.111 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -93.961 flat angles P-C4'-P energy: -70.523 tors. eta vs tors. theta energy: -144.048 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1918.896516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.896516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.813322 (E_RNA) where: Base-Base interactions energy: -1356.398 where: short stacking energy: -551.626 Base-Backbone interact. energy: -1.153 local terms energy: -562.262695 where: bonds (distance) C4'-P energy: -95.509 bonds (distance) P-C4' energy: -94.557 flat angles C4'-P-C4' energy: -119.035 flat angles P-C4'-P energy: -92.785 tors. eta vs tors. theta energy: -160.376 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1917.343056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.343056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.504809 (E_RNA) where: Base-Base interactions energy: -1364.173 where: short stacking energy: -564.650 Base-Backbone interact. energy: -0.066 local terms energy: -554.266150 where: bonds (distance) C4'-P energy: -93.573 bonds (distance) P-C4' energy: -101.959 flat angles C4'-P-C4' energy: -105.084 flat angles P-C4'-P energy: -79.281 tors. eta vs tors. theta energy: -174.369 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1867.986826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.986826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.230776 (E_RNA) where: Base-Base interactions energy: -1325.573 where: short stacking energy: -544.238 Base-Backbone interact. energy: -0.207 local terms energy: -543.450331 where: bonds (distance) C4'-P energy: -87.367 bonds (distance) P-C4' energy: -90.835 flat angles C4'-P-C4' energy: -120.330 flat angles P-C4'-P energy: -75.793 tors. eta vs tors. theta energy: -169.125 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1858.275612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.275612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.857361 (E_RNA) where: Base-Base interactions energy: -1330.645 where: short stacking energy: -535.391 Base-Backbone interact. energy: -1.235 local terms energy: -526.977912 where: bonds (distance) C4'-P energy: -85.234 bonds (distance) P-C4' energy: -89.364 flat angles C4'-P-C4' energy: -110.019 flat angles P-C4'-P energy: -79.136 tors. eta vs tors. theta energy: -163.224 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1798.281223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.281223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.818371 (E_RNA) where: Base-Base interactions energy: -1283.245 where: short stacking energy: -523.699 Base-Backbone interact. energy: -1.314 local terms energy: -515.259225 where: bonds (distance) C4'-P energy: -81.420 bonds (distance) P-C4' energy: -96.211 flat angles C4'-P-C4' energy: -102.874 flat angles P-C4'-P energy: -62.754 tors. eta vs tors. theta energy: -172.000 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: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1756.019287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.019287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.762521 (E_RNA) where: Base-Base interactions energy: -1257.254 where: short stacking energy: -487.435 Base-Backbone interact. energy: 0.017 local terms energy: -499.525831 where: bonds (distance) C4'-P energy: -86.040 bonds (distance) P-C4' energy: -84.970 flat angles C4'-P-C4' energy: -104.998 flat angles P-C4'-P energy: -73.824 tors. eta vs tors. theta energy: -149.694 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1740.836525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.836525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.263870 (E_RNA) where: Base-Base interactions energy: -1259.211 where: short stacking energy: -496.312 Base-Backbone interact. energy: -0.791 local terms energy: -482.261930 where: bonds (distance) C4'-P energy: -84.889 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -102.436 flat angles P-C4'-P energy: -75.732 tors. eta vs tors. theta energy: -154.043 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1733.726036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.726036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.370162 (E_RNA) where: Base-Base interactions energy: -1231.588 where: short stacking energy: -488.490 Base-Backbone interact. energy: -0.297 local terms energy: -503.484836 where: bonds (distance) C4'-P energy: -81.729 bonds (distance) P-C4' energy: -86.152 flat angles C4'-P-C4' energy: -107.750 flat angles P-C4'-P energy: -72.623 tors. eta vs tors. theta energy: -155.231 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1657.204356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.586486 (E_RNA) where: Base-Base interactions energy: -1188.023 where: short stacking energy: -466.955 Base-Backbone interact. energy: 2.363 local terms energy: -474.926248 where: bonds (distance) C4'-P energy: -91.410 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -72.790 tors. eta vs tors. theta energy: -142.431 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: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1662.689023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.689023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.930075 (E_RNA) where: Base-Base interactions energy: -1202.908 where: short stacking energy: -483.713 Base-Backbone interact. energy: -0.468 local terms energy: -460.553635 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -85.031 flat angles C4'-P-C4' energy: -97.228 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -157.481 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1923.018733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.018733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.876893 (E_RNA) where: Base-Base interactions energy: -1366.442 where: short stacking energy: -562.316 Base-Backbone interact. energy: 0.971 local terms energy: -558.405501 where: bonds (distance) C4'-P energy: -92.696 bonds (distance) P-C4' energy: -102.884 flat angles C4'-P-C4' energy: -108.464 flat angles P-C4'-P energy: -83.268 tors. eta vs tors. theta energy: -171.093 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1913.416576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.416576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.705018 (E_RNA) where: Base-Base interactions energy: -1365.266 where: short stacking energy: -548.510 Base-Backbone interact. energy: 0.766 local terms energy: -550.204986 where: bonds (distance) C4'-P energy: -90.927 bonds (distance) P-C4' energy: -92.513 flat angles C4'-P-C4' energy: -108.176 flat angles P-C4'-P energy: -87.503 tors. eta vs tors. theta energy: -171.084 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1894.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.842303 (E_RNA) where: Base-Base interactions energy: -1367.915 where: short stacking energy: -556.806 Base-Backbone interact. energy: -0.314 local terms energy: -527.613123 where: bonds (distance) C4'-P energy: -81.079 bonds (distance) P-C4' energy: -90.926 flat angles C4'-P-C4' energy: -108.818 flat angles P-C4'-P energy: -75.870 tors. eta vs tors. theta energy: -170.921 Dist. restrs. and SS energy: 0.856 (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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1834.229549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.229549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.515936 (E_RNA) where: Base-Base interactions energy: -1308.289 where: short stacking energy: -536.406 Base-Backbone interact. energy: -0.198 local terms energy: -527.028746 where: bonds (distance) C4'-P energy: -85.807 bonds (distance) P-C4' energy: -86.228 flat angles C4'-P-C4' energy: -113.946 flat angles P-C4'-P energy: -77.789 tors. eta vs tors. theta energy: -163.258 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1830.005418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.005418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.213737 (E_RNA) where: Base-Base interactions energy: -1298.406 where: short stacking energy: -532.466 Base-Backbone interact. energy: -0.792 local terms energy: -532.015864 where: bonds (distance) C4'-P energy: -75.915 bonds (distance) P-C4' energy: -96.654 flat angles C4'-P-C4' energy: -111.276 flat angles P-C4'-P energy: -80.702 tors. eta vs tors. theta energy: -167.469 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1775.680309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.680309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.948208 (E_RNA) where: Base-Base interactions energy: -1259.876 where: short stacking energy: -503.017 Base-Backbone interact. energy: -0.656 local terms energy: -516.416255 where: bonds (distance) C4'-P energy: -90.672 bonds (distance) P-C4' energy: -86.934 flat angles C4'-P-C4' energy: -108.898 flat angles P-C4'-P energy: -73.691 tors. eta vs tors. theta energy: -156.222 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1715.494114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.494114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.375852 (E_RNA) where: Base-Base interactions energy: -1222.253 where: short stacking energy: -504.521 Base-Backbone interact. energy: -0.411 local terms energy: -494.711644 where: bonds (distance) C4'-P energy: -86.370 bonds (distance) P-C4' energy: -90.374 flat angles C4'-P-C4' energy: -102.001 flat angles P-C4'-P energy: -64.792 tors. eta vs tors. theta energy: -151.174 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1698.353442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.353442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.883450 (E_RNA) where: Base-Base interactions energy: -1233.609 where: short stacking energy: -489.882 Base-Backbone interact. energy: -0.496 local terms energy: -465.778897 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -105.257 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -148.073 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1662.682677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.682677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.799616 (E_RNA) where: Base-Base interactions energy: -1173.756 where: short stacking energy: -471.287 Base-Backbone interact. energy: -1.529 local terms energy: -491.514222 where: bonds (distance) C4'-P energy: -86.048 bonds (distance) P-C4' energy: -79.511 flat angles C4'-P-C4' energy: -104.781 flat angles P-C4'-P energy: -69.323 tors. eta vs tors. theta energy: -151.851 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1639.630883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.630883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.471903 (E_RNA) where: Base-Base interactions energy: -1176.145 where: short stacking energy: -466.051 Base-Backbone interact. energy: 0.223 local terms energy: -466.549887 where: bonds (distance) C4'-P energy: -77.509 bonds (distance) P-C4' energy: -75.227 flat angles C4'-P-C4' energy: -104.740 flat angles P-C4'-P energy: -67.087 tors. eta vs tors. theta energy: -141.987 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1931.742623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.742623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.759427 (E_RNA) where: Base-Base interactions energy: -1379.869 where: short stacking energy: -567.835 Base-Backbone interact. energy: -0.260 local terms energy: -552.630630 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -96.608 flat angles C4'-P-C4' energy: -115.932 flat angles P-C4'-P energy: -84.813 tors. eta vs tors. theta energy: -171.717 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1903.460469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.460469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.284553 (E_RNA) where: Base-Base interactions energy: -1345.477 where: short stacking energy: -531.532 Base-Backbone interact. energy: -1.038 local terms energy: -557.769095 where: bonds (distance) C4'-P energy: -88.275 bonds (distance) P-C4' energy: -104.135 flat angles C4'-P-C4' energy: -119.381 flat angles P-C4'-P energy: -77.461 tors. eta vs tors. theta energy: -168.517 Dist. restrs. and SS energy: 0.824 (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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1898.503881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.503881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.683257 (E_RNA) where: Base-Base interactions energy: -1355.697 where: short stacking energy: -556.368 Base-Backbone interact. energy: -0.314 local terms energy: -543.672159 where: bonds (distance) C4'-P energy: -86.720 bonds (distance) P-C4' energy: -90.248 flat angles C4'-P-C4' energy: -115.395 flat angles P-C4'-P energy: -81.168 tors. eta vs tors. theta energy: -170.142 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1836.872122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.872122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.554732 (E_RNA) where: Base-Base interactions energy: -1309.867 where: short stacking energy: -510.521 Base-Backbone interact. energy: 0.816 local terms energy: -528.503868 where: bonds (distance) C4'-P energy: -95.584 bonds (distance) P-C4' energy: -83.753 flat angles C4'-P-C4' energy: -106.545 flat angles P-C4'-P energy: -80.379 tors. eta vs tors. theta energy: -162.242 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1821.679113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.679113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.929375 (E_RNA) where: Base-Base interactions energy: -1307.157 where: short stacking energy: -522.456 Base-Backbone interact. energy: -0.772 local terms energy: -515.000070 where: bonds (distance) C4'-P energy: -80.248 bonds (distance) P-C4' energy: -87.437 flat angles C4'-P-C4' energy: -117.020 flat angles P-C4'-P energy: -72.819 tors. eta vs tors. theta energy: -157.476 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1776.293462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.293462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.244754 (E_RNA) where: Base-Base interactions energy: -1281.719 where: short stacking energy: -515.549 Base-Backbone interact. energy: -0.455 local terms energy: -496.070351 where: bonds (distance) C4'-P energy: -78.964 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -117.439 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -165.839 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1719.344274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.344274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.228621 (E_RNA) where: Base-Base interactions energy: -1221.051 where: short stacking energy: -488.893 Base-Backbone interact. energy: -0.208 local terms energy: -501.970186 where: bonds (distance) C4'-P energy: -99.787 bonds (distance) P-C4' energy: -85.675 flat angles C4'-P-C4' energy: -107.780 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -150.465 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1682.802946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.802946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.113264 (E_RNA) where: Base-Base interactions energy: -1201.197 where: short stacking energy: -476.981 Base-Backbone interact. energy: -0.167 local terms energy: -483.749459 where: bonds (distance) C4'-P energy: -90.245 bonds (distance) P-C4' energy: -87.042 flat angles C4'-P-C4' energy: -99.542 flat angles P-C4'-P energy: -64.335 tors. eta vs tors. theta energy: -142.585 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1667.730107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.730107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.463181 (E_RNA) where: Base-Base interactions energy: -1206.777 where: short stacking energy: -476.613 Base-Backbone interact. energy: -0.241 local terms energy: -462.445270 where: bonds (distance) C4'-P energy: -72.401 bonds (distance) P-C4' energy: -72.704 flat angles C4'-P-C4' energy: -103.232 flat angles P-C4'-P energy: -61.592 tors. eta vs tors. theta energy: -152.517 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1655.512673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.512673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.607134 (E_RNA) where: Base-Base interactions energy: -1181.058 where: short stacking energy: -463.565 Base-Backbone interact. energy: -0.434 local terms energy: -476.115536 where: bonds (distance) C4'-P energy: -74.795 bonds (distance) P-C4' energy: -80.308 flat angles C4'-P-C4' energy: -94.120 flat angles P-C4'-P energy: -70.351 tors. eta vs tors. theta energy: -156.542 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1933.880206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.880206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.204205 (E_RNA) where: Base-Base interactions energy: -1389.280 where: short stacking energy: -570.056 Base-Backbone interact. energy: 0.961 local terms energy: -545.885447 where: bonds (distance) C4'-P energy: -86.879 bonds (distance) P-C4' energy: -84.359 flat angles C4'-P-C4' energy: -122.493 flat angles P-C4'-P energy: -81.363 tors. eta vs tors. theta energy: -170.791 Dist. restrs. and SS energy: 0.324 (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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1926.763495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.763495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.900014 (E_RNA) where: Base-Base interactions energy: -1367.236 where: short stacking energy: -561.964 Base-Backbone interact. energy: -0.563 local terms energy: -560.100370 where: bonds (distance) C4'-P energy: -92.710 bonds (distance) P-C4' energy: -87.729 flat angles C4'-P-C4' energy: -121.526 flat angles P-C4'-P energy: -76.157 tors. eta vs tors. theta energy: -181.978 Dist. restrs. and SS energy: 1.137 (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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1858.804513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.804513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.430144 (E_RNA) where: Base-Base interactions energy: -1337.532 where: short stacking energy: -534.285 Base-Backbone interact. energy: 1.891 local terms energy: -523.789458 where: bonds (distance) C4'-P energy: -86.034 bonds (distance) P-C4' energy: -92.437 flat angles C4'-P-C4' energy: -106.322 flat angles P-C4'-P energy: -77.146 tors. eta vs tors. theta energy: -161.851 Dist. restrs. and SS energy: 0.626 (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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1831.056732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.056732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.802826 (E_RNA) where: Base-Base interactions energy: -1308.894 where: short stacking energy: -540.720 Base-Backbone interact. energy: 0.232 local terms energy: -523.141389 where: bonds (distance) C4'-P energy: -84.322 bonds (distance) P-C4' energy: -81.580 flat angles C4'-P-C4' energy: -112.934 flat angles P-C4'-P energy: -77.846 tors. eta vs tors. theta energy: -166.460 Dist. restrs. and SS energy: 0.746 (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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1803.428708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.428708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.657891 (E_RNA) where: Base-Base interactions energy: -1310.288 where: short stacking energy: -521.530 Base-Backbone interact. energy: -0.207 local terms energy: -494.162337 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -86.577 flat angles C4'-P-C4' energy: -102.424 flat angles P-C4'-P energy: -71.745 tors. eta vs tors. theta energy: -159.820 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1796.181782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.181782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.981359 (E_RNA) where: Base-Base interactions energy: -1292.621 where: short stacking energy: -518.351 Base-Backbone interact. energy: 0.138 local terms energy: -504.498471 where: bonds (distance) C4'-P energy: -79.664 bonds (distance) P-C4' energy: -81.977 flat angles C4'-P-C4' energy: -101.880 flat angles P-C4'-P energy: -77.506 tors. eta vs tors. theta energy: -163.471 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1731.016109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.016109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.478237 (E_RNA) where: Base-Base interactions energy: -1245.764 where: short stacking energy: -492.423 Base-Backbone interact. energy: 0.367 local terms energy: -487.080739 where: bonds (distance) C4'-P energy: -82.620 bonds (distance) P-C4' energy: -85.101 flat angles C4'-P-C4' energy: -97.826 flat angles P-C4'-P energy: -67.705 tors. eta vs tors. theta energy: -153.828 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1699.893590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.893590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.474302 (E_RNA) where: Base-Base interactions energy: -1216.590 where: short stacking energy: -487.264 Base-Backbone interact. energy: -0.855 local terms energy: -484.029223 where: bonds (distance) C4'-P energy: -86.220 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -101.663 flat angles P-C4'-P energy: -75.815 tors. eta vs tors. theta energy: -149.040 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1681.982094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.982094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.576703 (E_RNA) where: Base-Base interactions energy: -1225.590 where: short stacking energy: -479.443 Base-Backbone interact. energy: 4.612 local terms energy: -462.598529 where: bonds (distance) C4'-P energy: -78.395 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -106.356 flat angles P-C4'-P energy: -59.106 tors. eta vs tors. theta energy: -149.414 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1641.755437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.755437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.708709 (E_RNA) where: Base-Base interactions energy: -1194.015 where: short stacking energy: -461.138 Base-Backbone interact. energy: -0.932 local terms energy: -448.761431 where: bonds (distance) C4'-P energy: -73.513 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -102.243 flat angles P-C4'-P energy: -66.012 tors. eta vs tors. theta energy: -147.362 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1925.437386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.437386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.312081 (E_RNA) where: Base-Base interactions energy: -1372.064 where: short stacking energy: -563.643 Base-Backbone interact. energy: -0.162 local terms energy: -554.085991 where: bonds (distance) C4'-P energy: -93.812 bonds (distance) P-C4' energy: -94.362 flat angles C4'-P-C4' energy: -119.284 flat angles P-C4'-P energy: -81.630 tors. eta vs tors. theta energy: -164.999 Dist. restrs. and SS energy: 0.875 (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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1933.787718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.787718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.001620 (E_RNA) where: Base-Base interactions energy: -1365.682 where: short stacking energy: -559.121 Base-Backbone interact. energy: -0.608 local terms energy: -568.711241 where: bonds (distance) C4'-P energy: -96.378 bonds (distance) P-C4' energy: -106.520 flat angles C4'-P-C4' energy: -116.239 flat angles P-C4'-P energy: -73.678 tors. eta vs tors. theta energy: -175.897 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1873.934478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.934478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.095097 (E_RNA) where: Base-Base interactions energy: -1348.821 where: short stacking energy: -551.318 Base-Backbone interact. energy: -0.907 local terms energy: -525.367669 where: bonds (distance) C4'-P energy: -86.401 bonds (distance) P-C4' energy: -83.767 flat angles C4'-P-C4' energy: -108.766 flat angles P-C4'-P energy: -80.099 tors. eta vs tors. theta energy: -166.335 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1818.681710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.681710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.818591 (E_RNA) where: Base-Base interactions energy: -1296.322 where: short stacking energy: -528.194 Base-Backbone interact. energy: -0.123 local terms energy: -523.373111 where: bonds (distance) C4'-P energy: -87.700 bonds (distance) P-C4' energy: -92.740 flat angles C4'-P-C4' energy: -103.353 flat angles P-C4'-P energy: -78.643 tors. eta vs tors. theta energy: -160.937 Dist. restrs. and SS energy: 1.137 (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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1803.143748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.143748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.660511 (E_RNA) where: Base-Base interactions energy: -1292.725 where: short stacking energy: -523.547 Base-Backbone interact. energy: 2.405 local terms energy: -515.340692 where: bonds (distance) C4'-P energy: -87.357 bonds (distance) P-C4' energy: -74.484 flat angles C4'-P-C4' energy: -113.454 flat angles P-C4'-P energy: -74.611 tors. eta vs tors. theta energy: -165.434 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1757.583544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.583544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.384900 (E_RNA) where: Base-Base interactions energy: -1249.351 where: short stacking energy: -496.838 Base-Backbone interact. energy: 5.935 local terms energy: -515.968293 where: bonds (distance) C4'-P energy: -83.208 bonds (distance) P-C4' energy: -95.854 flat angles C4'-P-C4' energy: -109.883 flat angles P-C4'-P energy: -74.328 tors. eta vs tors. theta energy: -152.695 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1724.184676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.184676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.004913 (E_RNA) where: Base-Base interactions energy: -1252.867 where: short stacking energy: -496.850 Base-Backbone interact. energy: 2.265 local terms energy: -474.402770 where: bonds (distance) C4'-P energy: -80.120 bonds (distance) P-C4' energy: -79.636 flat angles C4'-P-C4' energy: -103.292 flat angles P-C4'-P energy: -61.067 tors. eta vs tors. theta energy: -150.289 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1708.597790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.597790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.343693 (E_RNA) where: Base-Base interactions energy: -1215.908 where: short stacking energy: -484.512 Base-Backbone interact. energy: -0.722 local terms energy: -493.713769 where: bonds (distance) C4'-P energy: -80.747 bonds (distance) P-C4' energy: -81.814 flat angles C4'-P-C4' energy: -113.638 flat angles P-C4'-P energy: -67.607 tors. eta vs tors. theta energy: -149.908 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1669.891867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.891867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.719645 (E_RNA) where: Base-Base interactions energy: -1206.732 where: short stacking energy: -466.018 Base-Backbone interact. energy: -0.459 local terms energy: -464.529109 where: bonds (distance) C4'-P energy: -70.479 bonds (distance) P-C4' energy: -93.720 flat angles C4'-P-C4' energy: -87.076 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -150.050 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1646.992285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.992285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.811422 (E_RNA) where: Base-Base interactions energy: -1198.632 where: short stacking energy: -466.150 Base-Backbone interact. energy: -0.807 local terms energy: -449.372449 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -99.143 flat angles P-C4'-P energy: -63.340 tors. eta vs tors. theta energy: -143.775 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1904.667947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.575410 (E_RNA) where: Base-Base interactions energy: -1349.955 where: short stacking energy: -547.922 Base-Backbone interact. energy: -0.814 local terms energy: -554.806309 where: bonds (distance) C4'-P energy: -91.378 bonds (distance) P-C4' energy: -86.826 flat angles C4'-P-C4' energy: -122.115 flat angles P-C4'-P energy: -85.453 tors. eta vs tors. theta energy: -169.034 Dist. restrs. and SS energy: 0.907 (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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1901.922046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.922046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.014084 (E_RNA) where: Base-Base interactions energy: -1343.477 where: short stacking energy: -552.441 Base-Backbone interact. energy: -0.252 local terms energy: -559.284741 where: bonds (distance) C4'-P energy: -89.963 bonds (distance) P-C4' energy: -106.782 flat angles C4'-P-C4' energy: -108.083 flat angles P-C4'-P energy: -84.407 tors. eta vs tors. theta energy: -170.050 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1880.738942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.738942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.936453 (E_RNA) where: Base-Base interactions energy: -1329.123 where: short stacking energy: -528.840 Base-Backbone interact. energy: -1.046 local terms energy: -551.767303 where: bonds (distance) C4'-P energy: -101.120 bonds (distance) P-C4' energy: -94.276 flat angles C4'-P-C4' energy: -108.208 flat angles P-C4'-P energy: -83.942 tors. eta vs tors. theta energy: -164.221 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1849.571479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.797747 (E_RNA) where: Base-Base interactions energy: -1315.417 where: short stacking energy: -525.111 Base-Backbone interact. energy: -0.523 local terms energy: -534.857059 where: bonds (distance) C4'-P energy: -93.288 bonds (distance) P-C4' energy: -96.524 flat angles C4'-P-C4' energy: -110.647 flat angles P-C4'-P energy: -71.343 tors. eta vs tors. theta energy: -163.055 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1815.729182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.729182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.499215 (E_RNA) where: Base-Base interactions energy: -1286.262 where: short stacking energy: -503.574 Base-Backbone interact. energy: 3.387 local terms energy: -533.624647 where: bonds (distance) C4'-P energy: -89.499 bonds (distance) P-C4' energy: -92.220 flat angles C4'-P-C4' energy: -105.325 flat angles P-C4'-P energy: -89.668 tors. eta vs tors. theta energy: -156.913 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1775.342888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.342888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.830772 (E_RNA) where: Base-Base interactions energy: -1277.360 where: short stacking energy: -502.490 Base-Backbone interact. energy: -2.059 local terms energy: -497.411050 where: bonds (distance) C4'-P energy: -93.538 bonds (distance) P-C4' energy: -85.312 flat angles C4'-P-C4' energy: -104.947 flat angles P-C4'-P energy: -70.627 tors. eta vs tors. theta energy: -142.988 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1733.097441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.097441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.482506 (E_RNA) where: Base-Base interactions energy: -1247.155 where: short stacking energy: -498.173 Base-Backbone interact. energy: -1.192 local terms energy: -486.135664 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -106.208 flat angles P-C4'-P energy: -81.004 tors. eta vs tors. theta energy: -155.934 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1696.969063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.969063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.934826 (E_RNA) where: Base-Base interactions energy: -1225.538 where: short stacking energy: -497.396 Base-Backbone interact. energy: -1.390 local terms energy: -472.006822 where: bonds (distance) C4'-P energy: -89.250 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -91.710 flat angles P-C4'-P energy: -68.433 tors. eta vs tors. theta energy: -159.457 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: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1661.138877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.138877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.893128 (E_RNA) where: Base-Base interactions energy: -1191.392 where: short stacking energy: -456.735 Base-Backbone interact. energy: 1.232 local terms energy: -472.732319 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -79.933 flat angles C4'-P-C4' energy: -101.452 flat angles P-C4'-P energy: -68.161 tors. eta vs tors. theta energy: -151.166 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1632.810167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.810167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.699103 (E_RNA) where: Base-Base interactions energy: -1186.015 where: short stacking energy: -470.900 Base-Backbone interact. energy: -0.341 local terms energy: -450.342820 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -74.269 flat angles C4'-P-C4' energy: -93.089 flat angles P-C4'-P energy: -63.348 tors. eta vs tors. theta energy: -142.012 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1919.504020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.504020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.823244 (E_RNA) where: Base-Base interactions energy: -1356.506 where: short stacking energy: -549.449 Base-Backbone interact. energy: -0.263 local terms energy: -564.054975 where: bonds (distance) C4'-P energy: -89.817 bonds (distance) P-C4' energy: -102.826 flat angles C4'-P-C4' energy: -116.175 flat angles P-C4'-P energy: -85.651 tors. eta vs tors. theta energy: -169.586 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1914.186702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.186702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.826312 (E_RNA) where: Base-Base interactions energy: -1372.653 where: short stacking energy: -562.067 Base-Backbone interact. energy: -1.273 local terms energy: -540.900486 where: bonds (distance) C4'-P energy: -92.442 bonds (distance) P-C4' energy: -93.131 flat angles C4'-P-C4' energy: -101.740 flat angles P-C4'-P energy: -83.642 tors. eta vs tors. theta energy: -169.946 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1848.166934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.166934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.624907 (E_RNA) where: Base-Base interactions energy: -1334.565 where: short stacking energy: -541.788 Base-Backbone interact. energy: -0.829 local terms energy: -514.231762 where: bonds (distance) C4'-P energy: -83.294 bonds (distance) P-C4' energy: -83.208 flat angles C4'-P-C4' energy: -109.661 flat angles P-C4'-P energy: -73.389 tors. eta vs tors. theta energy: -164.680 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1848.952804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.952804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.535629 (E_RNA) where: Base-Base interactions energy: -1327.301 where: short stacking energy: -545.257 Base-Backbone interact. energy: 0.923 local terms energy: -524.157830 where: bonds (distance) C4'-P energy: -88.119 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -112.080 flat angles P-C4'-P energy: -80.586 tors. eta vs tors. theta energy: -163.577 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1812.018935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.018935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.920225 (E_RNA) where: Base-Base interactions energy: -1310.889 where: short stacking energy: -523.065 Base-Backbone interact. energy: 0.459 local terms energy: -502.489914 where: bonds (distance) C4'-P energy: -86.825 bonds (distance) P-C4' energy: -74.113 flat angles C4'-P-C4' energy: -111.050 flat angles P-C4'-P energy: -71.290 tors. eta vs tors. theta energy: -159.211 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1803.803905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.803905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.787782 (E_RNA) where: Base-Base interactions energy: -1284.114 where: short stacking energy: -515.784 Base-Backbone interact. energy: 1.665 local terms energy: -523.338595 where: bonds (distance) C4'-P energy: -95.197 bonds (distance) P-C4' energy: -92.874 flat angles C4'-P-C4' energy: -108.162 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -155.947 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1751.041387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.041387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.386599 (E_RNA) where: Base-Base interactions energy: -1252.905 where: short stacking energy: -496.013 Base-Backbone interact. energy: -0.369 local terms energy: -499.112506 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -90.992 flat angles C4'-P-C4' energy: -110.467 flat angles P-C4'-P energy: -73.947 tors. eta vs tors. theta energy: -146.946 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1688.289388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.289388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.787872 (E_RNA) where: Base-Base interactions energy: -1228.246 where: short stacking energy: -489.577 Base-Backbone interact. energy: 5.352 local terms energy: -466.894025 where: bonds (distance) C4'-P energy: -77.563 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -98.959 flat angles P-C4'-P energy: -73.412 tors. eta vs tors. theta energy: -153.157 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1662.240715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.240715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.240359 (E_RNA) where: Base-Base interactions energy: -1205.170 where: short stacking energy: -470.199 Base-Backbone interact. energy: 0.080 local terms energy: -459.150072 where: bonds (distance) C4'-P energy: -83.600 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -100.353 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -151.709 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1626.862088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.862088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.165985 (E_RNA) where: Base-Base interactions energy: -1197.990 where: short stacking energy: -473.718 Base-Backbone interact. energy: -0.985 local terms energy: -430.190722 where: bonds (distance) C4'-P energy: -72.397 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -96.219 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -147.707 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1901.833155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.728890 (E_RNA) where: Base-Base interactions energy: -1364.873 where: short stacking energy: -561.366 Base-Backbone interact. energy: -0.051 local terms energy: -537.805803 where: bonds (distance) C4'-P energy: -88.121 bonds (distance) P-C4' energy: -88.204 flat angles C4'-P-C4' energy: -112.403 flat angles P-C4'-P energy: -81.441 tors. eta vs tors. theta energy: -167.637 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1914.773150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.773150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.914915 (E_RNA) where: Base-Base interactions energy: -1371.484 where: short stacking energy: -569.023 Base-Backbone interact. energy: -0.307 local terms energy: -544.123742 where: bonds (distance) C4'-P energy: -88.290 bonds (distance) P-C4' energy: -85.804 flat angles C4'-P-C4' energy: -114.532 flat angles P-C4'-P energy: -75.483 tors. eta vs tors. theta energy: -180.016 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1866.207078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.207078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.472678 (E_RNA) where: Base-Base interactions energy: -1334.666 where: short stacking energy: -543.166 Base-Backbone interact. energy: -0.063 local terms energy: -532.743358 where: bonds (distance) C4'-P energy: -98.150 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -110.036 flat angles P-C4'-P energy: -77.656 tors. eta vs tors. theta energy: -161.976 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1862.177888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.177888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.085368 (E_RNA) where: Base-Base interactions energy: -1347.454 where: short stacking energy: -542.790 Base-Backbone interact. energy: 1.696 local terms energy: -517.327036 where: bonds (distance) C4'-P energy: -87.057 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -105.580 flat angles P-C4'-P energy: -75.733 tors. eta vs tors. theta energy: -169.804 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1812.478588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.478588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.297098 (E_RNA) where: Base-Base interactions energy: -1304.584 where: short stacking energy: -533.779 Base-Backbone interact. energy: -0.885 local terms energy: -508.827931 where: bonds (distance) C4'-P energy: -85.607 bonds (distance) P-C4' energy: -82.532 flat angles C4'-P-C4' energy: -116.045 flat angles P-C4'-P energy: -73.142 tors. eta vs tors. theta energy: -151.501 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1768.737327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.737327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.728344 (E_RNA) where: Base-Base interactions energy: -1286.136 where: short stacking energy: -502.158 Base-Backbone interact. energy: 1.238 local terms energy: -485.830381 where: bonds (distance) C4'-P energy: -86.923 bonds (distance) P-C4' energy: -94.469 flat angles C4'-P-C4' energy: -95.250 flat angles P-C4'-P energy: -57.752 tors. eta vs tors. theta energy: -151.437 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1744.631303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.631303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.713369 (E_RNA) where: Base-Base interactions energy: -1243.193 where: short stacking energy: -493.456 Base-Backbone interact. energy: -1.802 local terms energy: -501.718838 where: bonds (distance) C4'-P energy: -78.928 bonds (distance) P-C4' energy: -90.266 flat angles C4'-P-C4' energy: -105.995 flat angles P-C4'-P energy: -64.547 tors. eta vs tors. theta energy: -161.983 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1704.597004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.597004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.306878 (E_RNA) where: Base-Base interactions energy: -1227.402 where: short stacking energy: -471.111 Base-Backbone interact. energy: -0.193 local terms energy: -478.711173 where: bonds (distance) C4'-P energy: -77.475 bonds (distance) P-C4' energy: -85.024 flat angles C4'-P-C4' energy: -100.209 flat angles P-C4'-P energy: -68.210 tors. eta vs tors. theta energy: -147.793 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1667.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.806765 (E_RNA) where: Base-Base interactions energy: -1206.282 where: short stacking energy: -479.884 Base-Backbone interact. energy: 1.509 local terms energy: -465.033365 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -92.799 flat angles P-C4'-P energy: -78.380 tors. eta vs tors. theta energy: -153.532 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1634.567940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.567940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.088725 (E_RNA) where: Base-Base interactions energy: -1196.853 where: short stacking energy: -461.746 Base-Backbone interact. energy: -0.381 local terms energy: -438.854582 where: bonds (distance) C4'-P energy: -83.035 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -88.618 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -145.180 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1979.217187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.217187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.880723 (E_RNA) where: Base-Base interactions energy: -1408.083 where: short stacking energy: -568.145 Base-Backbone interact. energy: -2.191 local terms energy: -569.606995 where: bonds (distance) C4'-P energy: -96.491 bonds (distance) P-C4' energy: -97.880 flat angles C4'-P-C4' energy: -115.395 flat angles P-C4'-P energy: -87.308 tors. eta vs tors. theta energy: -172.534 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1902.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.209728 (E_RNA) where: Base-Base interactions energy: -1357.390 where: short stacking energy: -546.087 Base-Backbone interact. energy: -1.071 local terms energy: -544.749096 where: bonds (distance) C4'-P energy: -90.459 bonds (distance) P-C4' energy: -93.722 flat angles C4'-P-C4' energy: -117.533 flat angles P-C4'-P energy: -78.439 tors. eta vs tors. theta energy: -164.596 Dist. restrs. and SS energy: 0.935 (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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1877.396686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.396686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.155496 (E_RNA) where: Base-Base interactions energy: -1332.371 where: short stacking energy: -542.395 Base-Backbone interact. energy: -0.402 local terms energy: -546.382964 where: bonds (distance) C4'-P energy: -83.506 bonds (distance) P-C4' energy: -93.788 flat angles C4'-P-C4' energy: -118.067 flat angles P-C4'-P energy: -80.129 tors. eta vs tors. theta energy: -170.893 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1846.291522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.291522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.524963 (E_RNA) where: Base-Base interactions energy: -1307.546 where: short stacking energy: -519.741 Base-Backbone interact. energy: 4.390 local terms energy: -544.369375 where: bonds (distance) C4'-P energy: -91.503 bonds (distance) P-C4' energy: -88.061 flat angles C4'-P-C4' energy: -112.393 flat angles P-C4'-P energy: -77.009 tors. eta vs tors. theta energy: -175.404 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1804.224901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.224901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.184817 (E_RNA) where: Base-Base interactions energy: -1309.921 where: short stacking energy: -512.129 Base-Backbone interact. energy: -0.135 local terms energy: -495.129345 where: bonds (distance) C4'-P energy: -84.806 bonds (distance) P-C4' energy: -80.207 flat angles C4'-P-C4' energy: -100.075 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -156.128 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1768.095905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.095905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.621639 (E_RNA) where: Base-Base interactions energy: -1259.424 where: short stacking energy: -503.863 Base-Backbone interact. energy: -0.456 local terms energy: -509.741703 where: bonds (distance) C4'-P energy: -84.026 bonds (distance) P-C4' energy: -85.794 flat angles C4'-P-C4' energy: -112.161 flat angles P-C4'-P energy: -72.893 tors. eta vs tors. theta energy: -154.868 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1706.775963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.775963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.863555 (E_RNA) where: Base-Base interactions energy: -1224.579 where: short stacking energy: -484.500 Base-Backbone interact. energy: -0.886 local terms energy: -482.398849 where: bonds (distance) C4'-P energy: -84.669 bonds (distance) P-C4' energy: -82.454 flat angles C4'-P-C4' energy: -93.170 flat angles P-C4'-P energy: -67.302 tors. eta vs tors. theta energy: -154.803 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1720.039950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.039950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.694553 (E_RNA) where: Base-Base interactions energy: -1244.368 where: short stacking energy: -493.510 Base-Backbone interact. energy: -1.183 local terms energy: -478.143357 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -86.111 flat angles C4'-P-C4' energy: -107.698 flat angles P-C4'-P energy: -69.156 tors. eta vs tors. theta energy: -161.841 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1647.603840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.603840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.364964 (E_RNA) where: Base-Base interactions energy: -1214.590 where: short stacking energy: -470.786 Base-Backbone interact. energy: -0.873 local terms energy: -434.901946 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -65.354 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -75.715 tors. eta vs tors. theta energy: -148.195 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1656.160249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.160249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.512410 (E_RNA) where: Base-Base interactions energy: -1213.744 where: short stacking energy: -479.938 Base-Backbone interact. energy: -0.509 local terms energy: -444.260154 where: bonds (distance) C4'-P energy: -75.163 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -101.789 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -150.631 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1968.898279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.898279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.703106 (E_RNA) where: Base-Base interactions energy: -1399.104 where: short stacking energy: -588.310 Base-Backbone interact. energy: -0.911 local terms energy: -569.688222 where: bonds (distance) C4'-P energy: -96.053 bonds (distance) P-C4' energy: -92.467 flat angles C4'-P-C4' energy: -114.728 flat angles P-C4'-P energy: -80.680 tors. eta vs tors. theta energy: -185.761 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1887.851297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.851297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.314602 (E_RNA) where: Base-Base interactions energy: -1333.171 where: short stacking energy: -544.558 Base-Backbone interact. energy: 0.820 local terms energy: -556.963620 where: bonds (distance) C4'-P energy: -97.337 bonds (distance) P-C4' energy: -92.737 flat angles C4'-P-C4' energy: -114.203 flat angles P-C4'-P energy: -81.236 tors. eta vs tors. theta energy: -171.451 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1855.282328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.282328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.501892 (E_RNA) where: Base-Base interactions energy: -1334.620 where: short stacking energy: -533.204 Base-Backbone interact. energy: -1.624 local terms energy: -520.258626 where: bonds (distance) C4'-P energy: -87.897 bonds (distance) P-C4' energy: -75.214 flat angles C4'-P-C4' energy: -115.737 flat angles P-C4'-P energy: -78.796 tors. eta vs tors. theta energy: -162.614 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1819.317663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.317663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.493712 (E_RNA) where: Base-Base interactions energy: -1307.644 where: short stacking energy: -528.700 Base-Backbone interact. energy: -1.211 local terms energy: -511.637922 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -90.570 flat angles C4'-P-C4' energy: -112.438 flat angles P-C4'-P energy: -76.713 tors. eta vs tors. theta energy: -159.373 Dist. restrs. and SS energy: 1.176 (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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1840.439776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.439776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.703765 (E_RNA) where: Base-Base interactions energy: -1310.210 where: short stacking energy: -531.129 Base-Backbone interact. energy: -0.512 local terms energy: -531.982424 where: bonds (distance) C4'-P energy: -101.491 bonds (distance) P-C4' energy: -90.305 flat angles C4'-P-C4' energy: -105.193 flat angles P-C4'-P energy: -67.882 tors. eta vs tors. theta energy: -167.111 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1769.920507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.920507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.476013 (E_RNA) where: Base-Base interactions energy: -1273.130 where: short stacking energy: -500.255 Base-Backbone interact. energy: 1.158 local terms energy: -499.503297 where: bonds (distance) C4'-P energy: -90.425 bonds (distance) P-C4' energy: -82.958 flat angles C4'-P-C4' energy: -108.011 flat angles P-C4'-P energy: -67.645 tors. eta vs tors. theta energy: -150.464 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1738.162065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.162065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.898265 (E_RNA) where: Base-Base interactions energy: -1237.830 where: short stacking energy: -492.330 Base-Backbone interact. energy: -0.844 local terms energy: -501.224273 where: bonds (distance) C4'-P energy: -88.437 bonds (distance) P-C4' energy: -87.983 flat angles C4'-P-C4' energy: -100.147 flat angles P-C4'-P energy: -69.700 tors. eta vs tors. theta energy: -154.957 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1708.862452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.862452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.321358 (E_RNA) where: Base-Base interactions energy: -1223.433 where: short stacking energy: -489.323 Base-Backbone interact. energy: -0.974 local terms energy: -485.913822 where: bonds (distance) C4'-P energy: -92.253 bonds (distance) P-C4' energy: -81.081 flat angles C4'-P-C4' energy: -89.221 flat angles P-C4'-P energy: -71.008 tors. eta vs tors. theta energy: -152.352 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1652.910181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.910181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.373721 (E_RNA) where: Base-Base interactions energy: -1190.953 where: short stacking energy: -451.936 Base-Backbone interact. energy: 4.328 local terms energy: -468.749455 where: bonds (distance) C4'-P energy: -76.919 bonds (distance) P-C4' energy: -75.621 flat angles C4'-P-C4' energy: -101.413 flat angles P-C4'-P energy: -70.232 tors. eta vs tors. theta energy: -144.564 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1662.140852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.140852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.736718 (E_RNA) where: Base-Base interactions energy: -1213.272 where: short stacking energy: -470.532 Base-Backbone interact. energy: -0.660 local terms energy: -449.804767 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -76.776 flat angles C4'-P-C4' energy: -91.565 flat angles P-C4'-P energy: -62.421 tors. eta vs tors. theta energy: -144.043 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1967.006117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.006117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.459296 (E_RNA) where: Base-Base interactions energy: -1398.538 where: short stacking energy: -581.823 Base-Backbone interact. energy: -0.351 local terms energy: -569.570127 where: bonds (distance) C4'-P energy: -95.411 bonds (distance) P-C4' energy: -104.943 flat angles C4'-P-C4' energy: -110.912 flat angles P-C4'-P energy: -79.578 tors. eta vs tors. theta energy: -178.727 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1910.656130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.656130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.252043 (E_RNA) where: Base-Base interactions energy: -1361.120 where: short stacking energy: -542.124 Base-Backbone interact. energy: 1.122 local terms energy: -551.254098 where: bonds (distance) C4'-P energy: -96.506 bonds (distance) P-C4' energy: -80.376 flat angles C4'-P-C4' energy: -117.577 flat angles P-C4'-P energy: -91.724 tors. eta vs tors. theta energy: -165.072 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1872.725438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.725438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.768839 (E_RNA) where: Base-Base interactions energy: -1331.173 where: short stacking energy: -547.740 Base-Backbone interact. energy: -0.161 local terms energy: -542.434205 where: bonds (distance) C4'-P energy: -79.354 bonds (distance) P-C4' energy: -92.296 flat angles C4'-P-C4' energy: -114.236 flat angles P-C4'-P energy: -82.615 tors. eta vs tors. theta energy: -173.933 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1847.233402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.233402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.466407 (E_RNA) where: Base-Base interactions energy: -1327.776 where: short stacking energy: -544.713 Base-Backbone interact. energy: -0.192 local terms energy: -520.498355 where: bonds (distance) C4'-P energy: -85.769 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -114.392 flat angles P-C4'-P energy: -78.309 tors. eta vs tors. theta energy: -166.420 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1829.466192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.466192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.773520 (E_RNA) where: Base-Base interactions energy: -1309.912 where: short stacking energy: -525.074 Base-Backbone interact. energy: 0.308 local terms energy: -521.168897 where: bonds (distance) C4'-P energy: -76.835 bonds (distance) P-C4' energy: -91.201 flat angles C4'-P-C4' energy: -111.857 flat angles P-C4'-P energy: -71.520 tors. eta vs tors. theta energy: -169.756 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1770.052005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.052005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.581099 (E_RNA) where: Base-Base interactions energy: -1247.514 where: short stacking energy: -485.641 Base-Backbone interact. energy: -0.583 local terms energy: -523.483720 where: bonds (distance) C4'-P energy: -90.058 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -107.372 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -149.852 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1734.760236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.218399 (E_RNA) where: Base-Base interactions energy: -1265.169 where: short stacking energy: -505.723 Base-Backbone interact. energy: 1.271 local terms energy: -472.320839 where: bonds (distance) C4'-P energy: -78.776 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -101.640 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -150.666 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1694.113180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.113180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.624356 (E_RNA) where: Base-Base interactions energy: -1232.442 where: short stacking energy: -482.582 Base-Backbone interact. energy: -0.915 local terms energy: -463.268192 where: bonds (distance) C4'-P energy: -71.944 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -101.468 flat angles P-C4'-P energy: -60.790 tors. eta vs tors. theta energy: -155.198 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1679.575878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.575878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.894188 (E_RNA) where: Base-Base interactions energy: -1209.813 where: short stacking energy: -469.823 Base-Backbone interact. energy: 2.811 local terms energy: -474.891480 where: bonds (distance) C4'-P energy: -79.411 bonds (distance) P-C4' energy: -81.916 flat angles C4'-P-C4' energy: -96.520 flat angles P-C4'-P energy: -65.402 tors. eta vs tors. theta energy: -151.642 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1605.177337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.177337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.023039 (E_RNA) where: Base-Base interactions energy: -1172.237 where: short stacking energy: -445.455 Base-Backbone interact. energy: 0.195 local terms energy: -435.980792 where: bonds (distance) C4'-P energy: -63.831 bonds (distance) P-C4' energy: -73.493 flat angles C4'-P-C4' energy: -103.362 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -137.518 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1967.611185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.611185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.045660 (E_RNA) where: Base-Base interactions energy: -1407.763 where: short stacking energy: -570.239 Base-Backbone interact. energy: -0.347 local terms energy: -560.935637 where: bonds (distance) C4'-P energy: -101.829 bonds (distance) P-C4' energy: -93.378 flat angles C4'-P-C4' energy: -116.820 flat angles P-C4'-P energy: -68.989 tors. eta vs tors. theta energy: -179.920 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1899.591458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.591458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.659150 (E_RNA) where: Base-Base interactions energy: -1349.989 where: short stacking energy: -541.912 Base-Backbone interact. energy: -0.582 local terms energy: -550.088523 where: bonds (distance) C4'-P energy: -81.436 bonds (distance) P-C4' energy: -97.180 flat angles C4'-P-C4' energy: -112.686 flat angles P-C4'-P energy: -87.329 tors. eta vs tors. theta energy: -171.457 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1888.440025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.440025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.492981 (E_RNA) where: Base-Base interactions energy: -1341.032 where: short stacking energy: -537.751 Base-Backbone interact. energy: -0.643 local terms energy: -547.818439 where: bonds (distance) C4'-P energy: -87.391 bonds (distance) P-C4' energy: -101.313 flat angles C4'-P-C4' energy: -100.313 flat angles P-C4'-P energy: -87.670 tors. eta vs tors. theta energy: -171.131 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1848.777300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.620370 (E_RNA) where: Base-Base interactions energy: -1312.273 where: short stacking energy: -523.381 Base-Backbone interact. energy: -1.036 local terms energy: -537.310635 where: bonds (distance) C4'-P energy: -87.472 bonds (distance) P-C4' energy: -92.600 flat angles C4'-P-C4' energy: -116.298 flat angles P-C4'-P energy: -78.485 tors. eta vs tors. theta energy: -162.456 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1820.663704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.663704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.879773 (E_RNA) where: Base-Base interactions energy: -1317.715 where: short stacking energy: -525.035 Base-Backbone interact. energy: -1.292 local terms energy: -502.872722 where: bonds (distance) C4'-P energy: -90.474 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -95.613 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -161.581 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1783.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.033263 (E_RNA) where: Base-Base interactions energy: -1263.191 where: short stacking energy: -499.224 Base-Backbone interact. energy: -0.564 local terms energy: -522.277410 where: bonds (distance) C4'-P energy: -99.586 bonds (distance) P-C4' energy: -81.355 flat angles C4'-P-C4' energy: -110.284 flat angles P-C4'-P energy: -75.330 tors. eta vs tors. theta energy: -155.723 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1734.778182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.778182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.163744 (E_RNA) where: Base-Base interactions energy: -1230.385 where: short stacking energy: -485.564 Base-Backbone interact. energy: -0.809 local terms energy: -504.970014 where: bonds (distance) C4'-P energy: -74.857 bonds (distance) P-C4' energy: -97.778 flat angles C4'-P-C4' energy: -102.528 flat angles P-C4'-P energy: -78.301 tors. eta vs tors. theta energy: -151.507 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1720.311692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.311692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.360529 (E_RNA) where: Base-Base interactions energy: -1245.748 where: short stacking energy: -485.329 Base-Backbone interact. energy: -0.366 local terms energy: -476.246952 where: bonds (distance) C4'-P energy: -71.007 bonds (distance) P-C4' energy: -67.778 flat angles C4'-P-C4' energy: -114.474 flat angles P-C4'-P energy: -77.670 tors. eta vs tors. theta energy: -145.318 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1660.886600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.886600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.424159 (E_RNA) where: Base-Base interactions energy: -1219.512 where: short stacking energy: -480.593 Base-Backbone interact. energy: 1.861 local terms energy: -444.773585 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -73.122 flat angles C4'-P-C4' energy: -102.633 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -149.444 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1653.039190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.039190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.543395 (E_RNA) where: Base-Base interactions energy: -1218.424 where: short stacking energy: -478.668 Base-Backbone interact. energy: -0.545 local terms energy: -435.574842 where: bonds (distance) C4'-P energy: -74.535 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -88.561 flat angles P-C4'-P energy: -55.545 tors. eta vs tors. theta energy: -151.197 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1947.793171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.793171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.655315 (E_RNA) where: Base-Base interactions energy: -1390.945 where: short stacking energy: -564.274 Base-Backbone interact. energy: 0.486 local terms energy: -558.196246 where: bonds (distance) C4'-P energy: -95.509 bonds (distance) P-C4' energy: -81.773 flat angles C4'-P-C4' energy: -113.008 flat angles P-C4'-P energy: -89.402 tors. eta vs tors. theta energy: -178.506 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1888.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.934260 (E_RNA) where: Base-Base interactions energy: -1340.525 where: short stacking energy: -541.089 Base-Backbone interact. energy: -2.023 local terms energy: -547.386224 where: bonds (distance) C4'-P energy: -93.409 bonds (distance) P-C4' energy: -95.036 flat angles C4'-P-C4' energy: -106.783 flat angles P-C4'-P energy: -86.079 tors. eta vs tors. theta energy: -166.080 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1874.524115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.524115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.542915 (E_RNA) where: Base-Base interactions energy: -1325.891 where: short stacking energy: -541.019 Base-Backbone interact. energy: -0.430 local terms energy: -549.221855 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -95.654 flat angles C4'-P-C4' energy: -117.824 flat angles P-C4'-P energy: -85.130 tors. eta vs tors. theta energy: -162.087 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1841.262624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.262624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.785576 (E_RNA) where: Base-Base interactions energy: -1333.835 where: short stacking energy: -538.039 Base-Backbone interact. energy: -1.595 local terms energy: -507.356334 where: bonds (distance) C4'-P energy: -68.897 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -115.758 flat angles P-C4'-P energy: -80.336 tors. eta vs tors. theta energy: -165.405 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1795.188974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.188974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.363616 (E_RNA) where: Base-Base interactions energy: -1300.045 where: short stacking energy: -519.722 Base-Backbone interact. energy: -0.429 local terms energy: -495.889019 where: bonds (distance) C4'-P energy: -88.905 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -109.191 flat angles P-C4'-P energy: -71.970 tors. eta vs tors. theta energy: -148.450 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1766.200798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.200798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.368459 (E_RNA) where: Base-Base interactions energy: -1259.886 where: short stacking energy: -504.468 Base-Backbone interact. energy: -1.325 local terms energy: -507.157407 where: bonds (distance) C4'-P energy: -92.995 bonds (distance) P-C4' energy: -79.209 flat angles C4'-P-C4' energy: -104.969 flat angles P-C4'-P energy: -70.964 tors. eta vs tors. theta energy: -159.021 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1765.345996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.345996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.891342 (E_RNA) where: Base-Base interactions energy: -1275.893 where: short stacking energy: -506.106 Base-Backbone interact. energy: -0.589 local terms energy: -490.409106 where: bonds (distance) C4'-P energy: -87.928 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -105.020 flat angles P-C4'-P energy: -68.620 tors. eta vs tors. theta energy: -151.734 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1719.687956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.687956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.285610 (E_RNA) where: Base-Base interactions energy: -1204.005 where: short stacking energy: -486.076 Base-Backbone interact. energy: -0.653 local terms energy: -517.627416 where: bonds (distance) C4'-P energy: -89.575 bonds (distance) P-C4' energy: -86.936 flat angles C4'-P-C4' energy: -105.578 flat angles P-C4'-P energy: -77.609 tors. eta vs tors. theta energy: -157.929 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1673.346637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.346637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.904512 (E_RNA) where: Base-Base interactions energy: -1204.895 where: short stacking energy: -487.838 Base-Backbone interact. energy: 0.062 local terms energy: -471.071599 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -76.379 flat angles C4'-P-C4' energy: -110.720 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -155.780 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1642.841867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.841867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.899830 (E_RNA) where: Base-Base interactions energy: -1208.682 where: short stacking energy: -463.235 Base-Backbone interact. energy: -0.037 local terms energy: -435.181745 where: bonds (distance) C4'-P energy: -70.939 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -86.304 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -147.763 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1949.075811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.075811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.430856 (E_RNA) where: Base-Base interactions energy: -1395.717 where: short stacking energy: -570.446 Base-Backbone interact. energy: 0.180 local terms energy: -554.894131 where: bonds (distance) C4'-P energy: -89.574 bonds (distance) P-C4' energy: -96.828 flat angles C4'-P-C4' energy: -111.275 flat angles P-C4'-P energy: -79.809 tors. eta vs tors. theta energy: -177.407 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1877.202452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.386459 (E_RNA) where: Base-Base interactions energy: -1337.848 where: short stacking energy: -543.618 Base-Backbone interact. energy: -0.753 local terms energy: -539.785867 where: bonds (distance) C4'-P energy: -90.250 bonds (distance) P-C4' energy: -98.851 flat angles C4'-P-C4' energy: -113.376 flat angles P-C4'-P energy: -72.404 tors. eta vs tors. theta energy: -164.904 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1869.543350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.543350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.148882 (E_RNA) where: Base-Base interactions energy: -1331.088 where: short stacking energy: -549.964 Base-Backbone interact. energy: -1.811 local terms energy: -537.249514 where: bonds (distance) C4'-P energy: -96.339 bonds (distance) P-C4' energy: -94.199 flat angles C4'-P-C4' energy: -113.223 flat angles P-C4'-P energy: -66.111 tors. eta vs tors. theta energy: -167.377 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1845.968656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.968656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.126543 (E_RNA) where: Base-Base interactions energy: -1317.286 where: short stacking energy: -534.189 Base-Backbone interact. energy: 0.478 local terms energy: -530.318385 where: bonds (distance) C4'-P energy: -87.771 bonds (distance) P-C4' energy: -77.390 flat angles C4'-P-C4' energy: -115.957 flat angles P-C4'-P energy: -83.223 tors. eta vs tors. theta energy: -165.977 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1768.898975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.898975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.197579 (E_RNA) where: Base-Base interactions energy: -1275.319 where: short stacking energy: -521.445 Base-Backbone interact. energy: 0.275 local terms energy: -495.153927 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -93.996 flat angles C4'-P-C4' energy: -103.482 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -157.579 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1758.632201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.632201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.950919 (E_RNA) where: Base-Base interactions energy: -1270.689 where: short stacking energy: -487.421 Base-Backbone interact. energy: -0.334 local terms energy: -488.928369 where: bonds (distance) C4'-P energy: -67.161 bonds (distance) P-C4' energy: -95.791 flat angles C4'-P-C4' energy: -105.071 flat angles P-C4'-P energy: -63.311 tors. eta vs tors. theta energy: -157.594 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1739.086991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.086991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.773832 (E_RNA) where: Base-Base interactions energy: -1278.247 where: short stacking energy: -493.189 Base-Backbone interact. energy: 5.537 local terms energy: -468.063809 where: bonds (distance) C4'-P energy: -74.045 bonds (distance) P-C4' energy: -80.829 flat angles C4'-P-C4' energy: -96.707 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: -157.393 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1703.263506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.263506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.043620 (E_RNA) where: Base-Base interactions energy: -1227.128 where: short stacking energy: -496.978 Base-Backbone interact. energy: 0.616 local terms energy: -478.531315 where: bonds (distance) C4'-P energy: -81.486 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -104.462 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -157.920 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: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1674.380974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.380974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.462061 (E_RNA) where: Base-Base interactions energy: -1214.160 where: short stacking energy: -468.671 Base-Backbone interact. energy: 0.644 local terms energy: -463.945726 where: bonds (distance) C4'-P energy: -68.479 bonds (distance) P-C4' energy: -86.039 flat angles C4'-P-C4' energy: -96.579 flat angles P-C4'-P energy: -63.642 tors. eta vs tors. theta energy: -149.206 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1616.135976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.135976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.663426 (E_RNA) where: Base-Base interactions energy: -1181.419 where: short stacking energy: -455.532 Base-Backbone interact. energy: 0.261 local terms energy: -438.504847 where: bonds (distance) C4'-P energy: -80.437 bonds (distance) P-C4' energy: -77.897 flat angles C4'-P-C4' energy: -91.699 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -135.117 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1967.404694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.404694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.573632 (E_RNA) where: Base-Base interactions energy: -1402.322 where: short stacking energy: -573.124 Base-Backbone interact. energy: -1.021 local terms energy: -565.231081 where: bonds (distance) C4'-P energy: -89.053 bonds (distance) P-C4' energy: -93.891 flat angles C4'-P-C4' energy: -121.111 flat angles P-C4'-P energy: -83.962 tors. eta vs tors. theta energy: -177.214 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1888.431162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.431162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.388598 (E_RNA) where: Base-Base interactions energy: -1344.947 where: short stacking energy: -543.544 Base-Backbone interact. energy: -1.277 local terms energy: -543.164443 where: bonds (distance) C4'-P energy: -79.434 bonds (distance) P-C4' energy: -100.381 flat angles C4'-P-C4' energy: -110.469 flat angles P-C4'-P energy: -85.822 tors. eta vs tors. theta energy: -167.058 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1876.138180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.138180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.284043 (E_RNA) where: Base-Base interactions energy: -1336.452 where: short stacking energy: -530.325 Base-Backbone interact. energy: -1.052 local terms energy: -539.779599 where: bonds (distance) C4'-P energy: -92.053 bonds (distance) P-C4' energy: -92.824 flat angles C4'-P-C4' energy: -114.532 flat angles P-C4'-P energy: -78.002 tors. eta vs tors. theta energy: -162.369 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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1842.913583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.913583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.112280 (E_RNA) where: Base-Base interactions energy: -1303.489 where: short stacking energy: -529.523 Base-Backbone interact. energy: 0.607 local terms energy: -541.229946 where: bonds (distance) C4'-P energy: -89.734 bonds (distance) P-C4' energy: -86.634 flat angles C4'-P-C4' energy: -116.506 flat angles P-C4'-P energy: -81.910 tors. eta vs tors. theta energy: -166.446 Dist. restrs. and SS energy: 1.199 (S_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: 326 Temperature: 1.100000 Total energy: -1773.646896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.646896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.813590 (E_RNA) where: Base-Base interactions energy: -1290.889 where: short stacking energy: -532.634 Base-Backbone interact. energy: -1.071 local terms energy: -482.853057 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -97.316 flat angles P-C4'-P energy: -75.925 tors. eta vs tors. theta energy: -155.742 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1754.070231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.070231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.361180 (E_RNA) where: Base-Base interactions energy: -1273.077 where: short stacking energy: -489.297 Base-Backbone interact. energy: -1.166 local terms energy: -481.117975 where: bonds (distance) C4'-P energy: -89.547 bonds (distance) P-C4' energy: -85.558 flat angles C4'-P-C4' energy: -102.609 flat angles P-C4'-P energy: -53.084 tors. eta vs tors. theta energy: -150.320 Dist. restrs. and SS energy: 1.291 (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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1723.488643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.488643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.892004 (E_RNA) where: Base-Base interactions energy: -1243.557 where: short stacking energy: -489.223 Base-Backbone interact. energy: 1.803 local terms energy: -483.137777 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -93.850 flat angles C4'-P-C4' energy: -101.129 flat angles P-C4'-P energy: -61.277 tors. eta vs tors. theta energy: -149.654 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1729.995814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.995814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.155501 (E_RNA) where: Base-Base interactions energy: -1238.176 where: short stacking energy: -500.977 Base-Backbone interact. energy: -0.481 local terms energy: -493.498482 where: bonds (distance) C4'-P energy: -86.215 bonds (distance) P-C4' energy: -89.045 flat angles C4'-P-C4' energy: -105.890 flat angles P-C4'-P energy: -63.100 tors. eta vs tors. theta energy: -149.248 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1651.577541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.577541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.188232 (E_RNA) where: Base-Base interactions energy: -1205.534 where: short stacking energy: -473.496 Base-Backbone interact. energy: -0.914 local terms energy: -446.740454 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -77.901 flat angles C4'-P-C4' energy: -97.162 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -146.832 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1626.212564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.212564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.684299 (E_RNA) where: Base-Base interactions energy: -1181.780 where: short stacking energy: -462.695 Base-Backbone interact. energy: -0.413 local terms energy: -445.491810 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -71.750 flat angles C4'-P-C4' energy: -97.971 flat angles P-C4'-P energy: -60.524 tors. eta vs tors. theta energy: -140.907 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1961.853681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.853681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.256156 (E_RNA) where: Base-Base interactions energy: -1378.979 where: short stacking energy: -555.772 Base-Backbone interact. energy: 1.781 local terms energy: -585.058258 where: bonds (distance) C4'-P energy: -98.734 bonds (distance) P-C4' energy: -109.799 flat angles C4'-P-C4' energy: -116.496 flat angles P-C4'-P energy: -84.601 tors. eta vs tors. theta energy: -175.428 Dist. restrs. and SS energy: 0.402 (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: 327 Temperature: 0.950000 Total energy: -1886.962766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.962766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.496424 (E_RNA) where: Base-Base interactions energy: -1334.607 where: short stacking energy: -536.942 Base-Backbone interact. energy: 2.100 local terms energy: -555.989208 where: bonds (distance) C4'-P energy: -101.060 bonds (distance) P-C4' energy: -96.526 flat angles C4'-P-C4' energy: -109.457 flat angles P-C4'-P energy: -81.655 tors. eta vs tors. theta energy: -167.290 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1863.235886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.235886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.519077 (E_RNA) where: Base-Base interactions energy: -1338.265 where: short stacking energy: -548.770 Base-Backbone interact. energy: 1.473 local terms energy: -527.727165 where: bonds (distance) C4'-P energy: -89.929 bonds (distance) P-C4' energy: -79.792 flat angles C4'-P-C4' energy: -114.912 flat angles P-C4'-P energy: -77.821 tors. eta vs tors. theta energy: -165.274 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1842.338893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.338893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.893296 (E_RNA) where: Base-Base interactions energy: -1323.428 where: short stacking energy: -540.510 Base-Backbone interact. energy: 1.269 local terms energy: -521.734059 where: bonds (distance) C4'-P energy: -95.073 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -107.630 flat angles P-C4'-P energy: -75.512 tors. eta vs tors. theta energy: -157.139 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1779.985049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.985049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.659198 (E_RNA) where: Base-Base interactions energy: -1280.272 where: short stacking energy: -500.424 Base-Backbone interact. energy: 2.200 local terms energy: -502.587262 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -94.317 flat angles C4'-P-C4' energy: -96.270 flat angles P-C4'-P energy: -70.621 tors. eta vs tors. theta energy: -157.074 Dist. restrs. and SS energy: 0.674 (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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1749.556830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.556830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.302031 (E_RNA) where: Base-Base interactions energy: -1263.253 where: short stacking energy: -495.539 Base-Backbone interact. energy: -1.212 local terms energy: -486.836825 where: bonds (distance) C4'-P energy: -75.285 bonds (distance) P-C4' energy: -82.871 flat angles C4'-P-C4' energy: -100.913 flat angles P-C4'-P energy: -69.281 tors. eta vs tors. theta energy: -158.487 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1698.390252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.390252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.837686 (E_RNA) where: Base-Base interactions energy: -1238.805 where: short stacking energy: -480.079 Base-Backbone interact. energy: 0.474 local terms energy: -462.507328 where: bonds (distance) C4'-P energy: -81.097 bonds (distance) P-C4' energy: -71.524 flat angles C4'-P-C4' energy: -98.390 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -159.175 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1702.072586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.072586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.791885 (E_RNA) where: Base-Base interactions energy: -1255.452 where: short stacking energy: -506.670 Base-Backbone interact. energy: 0.807 local terms energy: -449.146918 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -73.472 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -74.589 tors. eta vs tors. theta energy: -157.150 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1678.543237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.543237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.913413 (E_RNA) where: Base-Base interactions energy: -1225.659 where: short stacking energy: -477.253 Base-Backbone interact. energy: 0.352 local terms energy: -455.606010 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -102.153 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -146.907 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1660.090924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.090924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.232554 (E_RNA) where: Base-Base interactions energy: -1202.625 where: short stacking energy: -472.558 Base-Backbone interact. energy: -0.519 local terms energy: -459.088810 where: bonds (distance) C4'-P energy: -81.556 bonds (distance) P-C4' energy: -71.146 flat angles C4'-P-C4' energy: -99.833 flat angles P-C4'-P energy: -60.594 tors. eta vs tors. theta energy: -145.959 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1957.859026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.859026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.616277 (E_RNA) where: Base-Base interactions energy: -1390.059 where: short stacking energy: -569.383 Base-Backbone interact. energy: 0.898 local terms energy: -569.455095 where: bonds (distance) C4'-P energy: -90.745 bonds (distance) P-C4' energy: -101.501 flat angles C4'-P-C4' energy: -113.525 flat angles P-C4'-P energy: -85.760 tors. eta vs tors. theta energy: -177.924 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1902.302640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.302640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.919790 (E_RNA) where: Base-Base interactions energy: -1350.702 where: short stacking energy: -543.655 Base-Backbone interact. energy: -1.474 local terms energy: -551.744517 where: bonds (distance) C4'-P energy: -93.064 bonds (distance) P-C4' energy: -96.062 flat angles C4'-P-C4' energy: -116.783 flat angles P-C4'-P energy: -84.808 tors. eta vs tors. theta energy: -161.028 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1855.658785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.658785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.791114 (E_RNA) where: Base-Base interactions energy: -1330.742 where: short stacking energy: -530.233 Base-Backbone interact. energy: -0.776 local terms energy: -525.273251 where: bonds (distance) C4'-P energy: -83.368 bonds (distance) P-C4' energy: -90.535 flat angles C4'-P-C4' energy: -114.298 flat angles P-C4'-P energy: -76.973 tors. eta vs tors. theta energy: -160.100 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1834.161256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.161256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.942677 (E_RNA) where: Base-Base interactions energy: -1296.707 where: short stacking energy: -521.590 Base-Backbone interact. energy: -0.329 local terms energy: -537.906734 where: bonds (distance) C4'-P energy: -87.652 bonds (distance) P-C4' energy: -94.585 flat angles C4'-P-C4' energy: -105.354 flat angles P-C4'-P energy: -83.014 tors. eta vs tors. theta energy: -167.301 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1799.327684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.327684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.856795 (E_RNA) where: Base-Base interactions energy: -1294.201 where: short stacking energy: -507.839 Base-Backbone interact. energy: -0.341 local terms energy: -506.315184 where: bonds (distance) C4'-P energy: -89.597 bonds (distance) P-C4' energy: -79.640 flat angles C4'-P-C4' energy: -104.848 flat angles P-C4'-P energy: -78.336 tors. eta vs tors. theta energy: -153.895 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1746.398974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.398974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.947269 (E_RNA) where: Base-Base interactions energy: -1248.473 where: short stacking energy: -508.331 Base-Backbone interact. energy: 1.428 local terms energy: -500.901577 where: bonds (distance) C4'-P energy: -85.280 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -103.694 flat angles P-C4'-P energy: -81.292 tors. eta vs tors. theta energy: -155.478 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1704.567737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.567737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.012171 (E_RNA) where: Base-Base interactions energy: -1239.177 where: short stacking energy: -480.896 Base-Backbone interact. energy: 1.205 local terms energy: -468.040370 where: bonds (distance) C4'-P energy: -81.802 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -103.581 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -149.482 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1678.136257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.136257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.039864 (E_RNA) where: Base-Base interactions energy: -1212.224 where: short stacking energy: -473.325 Base-Backbone interact. energy: -0.107 local terms energy: -467.708514 where: bonds (distance) C4'-P energy: -83.975 bonds (distance) P-C4' energy: -79.784 flat angles C4'-P-C4' energy: -94.218 flat angles P-C4'-P energy: -69.505 tors. eta vs tors. theta energy: -140.227 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1685.826968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.826968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.628977 (E_RNA) where: Base-Base interactions energy: -1228.657 where: short stacking energy: -494.026 Base-Backbone interact. energy: 0.544 local terms energy: -459.516110 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -105.881 flat angles P-C4'-P energy: -71.967 tors. eta vs tors. theta energy: -152.932 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1629.311941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.311941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.345300 (E_RNA) where: Base-Base interactions energy: -1210.226 where: short stacking energy: -472.006 Base-Backbone interact. energy: -0.918 local terms energy: -420.200742 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -67.573 flat angles C4'-P-C4' energy: -98.915 flat angles P-C4'-P energy: -64.676 tors. eta vs tors. theta energy: -148.847 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1959.690460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.690460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.479893 (E_RNA) where: Base-Base interactions energy: -1389.310 where: short stacking energy: -567.876 Base-Backbone interact. energy: -0.819 local terms energy: -570.350505 where: bonds (distance) C4'-P energy: -106.796 bonds (distance) P-C4' energy: -97.831 flat angles C4'-P-C4' energy: -116.428 flat angles P-C4'-P energy: -73.968 tors. eta vs tors. theta energy: -175.327 Dist. restrs. and SS energy: 0.789 (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: 329 Temperature: 0.950000 Total energy: -1910.540977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.540977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.536089 (E_RNA) where: Base-Base interactions energy: -1364.337 where: short stacking energy: -541.404 Base-Backbone interact. energy: -1.129 local terms energy: -546.070514 where: bonds (distance) C4'-P energy: -98.809 bonds (distance) P-C4' energy: -94.848 flat angles C4'-P-C4' energy: -114.583 flat angles P-C4'-P energy: -76.024 tors. eta vs tors. theta energy: -161.807 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1867.859182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.859182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.769089 (E_RNA) where: Base-Base interactions energy: -1335.932 where: short stacking energy: -541.599 Base-Backbone interact. energy: -1.013 local terms energy: -531.824045 where: bonds (distance) C4'-P energy: -92.719 bonds (distance) P-C4' energy: -90.176 flat angles C4'-P-C4' energy: -110.782 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -162.888 Dist. restrs. and SS energy: 0.910 (S_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: 329 Temperature: 1.050000 Total energy: -1802.623469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.623469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.425524 (E_RNA) where: Base-Base interactions energy: -1301.561 where: short stacking energy: -517.869 Base-Backbone interact. energy: -0.573 local terms energy: -501.291743 where: bonds (distance) C4'-P energy: -87.147 bonds (distance) P-C4' energy: -91.994 flat angles C4'-P-C4' energy: -103.755 flat angles P-C4'-P energy: -62.031 tors. eta vs tors. theta energy: -156.365 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1796.685735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.685735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.807326 (E_RNA) where: Base-Base interactions energy: -1284.318 where: short stacking energy: -517.146 Base-Backbone interact. energy: -0.766 local terms energy: -512.722443 where: bonds (distance) C4'-P energy: -81.195 bonds (distance) P-C4' energy: -95.271 flat angles C4'-P-C4' energy: -106.771 flat angles P-C4'-P energy: -72.632 tors. eta vs tors. theta energy: -156.853 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1759.134297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.134297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.083737 (E_RNA) where: Base-Base interactions energy: -1254.079 where: short stacking energy: -501.048 Base-Backbone interact. energy: -0.757 local terms energy: -506.247957 where: bonds (distance) C4'-P energy: -93.959 bonds (distance) P-C4' energy: -79.079 flat angles C4'-P-C4' energy: -101.329 flat angles P-C4'-P energy: -71.741 tors. eta vs tors. theta energy: -160.140 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1734.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.592040 (E_RNA) where: Base-Base interactions energy: -1272.991 where: short stacking energy: -502.734 Base-Backbone interact. energy: 0.915 local terms energy: -463.516020 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -105.597 flat angles P-C4'-P energy: -64.203 tors. eta vs tors. theta energy: -153.708 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1702.417505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.417505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.163801 (E_RNA) where: Base-Base interactions energy: -1208.635 where: short stacking energy: -479.185 Base-Backbone interact. energy: 0.852 local terms energy: -496.381095 where: bonds (distance) C4'-P energy: -76.658 bonds (distance) P-C4' energy: -88.404 flat angles C4'-P-C4' energy: -105.437 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -157.790 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1675.276873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.276873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.909090 (E_RNA) where: Base-Base interactions energy: -1198.955 where: short stacking energy: -486.303 Base-Backbone interact. energy: -1.635 local terms energy: -477.319502 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -81.402 flat angles C4'-P-C4' energy: -92.396 flat angles P-C4'-P energy: -66.404 tors. eta vs tors. theta energy: -159.947 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1652.723639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.723639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.530579 (E_RNA) where: Base-Base interactions energy: -1170.825 where: short stacking energy: -465.948 Base-Backbone interact. energy: -0.703 local terms energy: -484.002952 where: bonds (distance) C4'-P energy: -77.675 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -106.268 flat angles P-C4'-P energy: -69.684 tors. eta vs tors. theta energy: -150.386 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1948.510881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.510881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.471234 (E_RNA) where: Base-Base interactions energy: -1395.997 where: short stacking energy: -582.784 Base-Backbone interact. energy: -0.586 local terms energy: -552.888129 where: bonds (distance) C4'-P energy: -92.696 bonds (distance) P-C4' energy: -82.629 flat angles C4'-P-C4' energy: -119.935 flat angles P-C4'-P energy: -77.703 tors. eta vs tors. theta energy: -179.925 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1920.400258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.400258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.983789 (E_RNA) where: Base-Base interactions energy: -1386.364 where: short stacking energy: -564.062 Base-Backbone interact. energy: 0.940 local terms energy: -535.559542 where: bonds (distance) C4'-P energy: -93.900 bonds (distance) P-C4' energy: -88.452 flat angles C4'-P-C4' energy: -107.078 flat angles P-C4'-P energy: -80.335 tors. eta vs tors. theta energy: -165.796 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1884.956889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.956889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.763540 (E_RNA) where: Base-Base interactions energy: -1341.505 where: short stacking energy: -538.291 Base-Backbone interact. energy: 1.331 local terms energy: -545.589296 where: bonds (distance) C4'-P energy: -77.737 bonds (distance) P-C4' energy: -89.051 flat angles C4'-P-C4' energy: -118.093 flat angles P-C4'-P energy: -85.349 tors. eta vs tors. theta energy: -175.359 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1823.053585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.053585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.228904 (E_RNA) where: Base-Base interactions energy: -1296.833 where: short stacking energy: -527.243 Base-Backbone interact. energy: -0.544 local terms energy: -526.851460 where: bonds (distance) C4'-P energy: -91.637 bonds (distance) P-C4' energy: -80.639 flat angles C4'-P-C4' energy: -114.472 flat angles P-C4'-P energy: -76.381 tors. eta vs tors. theta energy: -163.724 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1802.088073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.088073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.033675 (E_RNA) where: Base-Base interactions energy: -1296.429 where: short stacking energy: -507.455 Base-Backbone interact. energy: 1.852 local terms energy: -509.457192 where: bonds (distance) C4'-P energy: -84.975 bonds (distance) P-C4' energy: -91.074 flat angles C4'-P-C4' energy: -102.786 flat angles P-C4'-P energy: -68.098 tors. eta vs tors. theta energy: -162.524 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1744.873127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.873127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.266377 (E_RNA) where: Base-Base interactions energy: -1272.187 where: short stacking energy: -510.480 Base-Backbone interact. energy: 3.176 local terms energy: -477.256007 where: bonds (distance) C4'-P energy: -70.528 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -113.025 flat angles P-C4'-P energy: -71.886 tors. eta vs tors. theta energy: -155.994 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1748.299124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.299124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.671805 (E_RNA) where: Base-Base interactions energy: -1236.995 where: short stacking energy: -491.873 Base-Backbone interact. energy: -1.108 local terms energy: -511.569236 where: bonds (distance) C4'-P energy: -103.807 bonds (distance) P-C4' energy: -87.375 flat angles C4'-P-C4' energy: -105.827 flat angles P-C4'-P energy: -72.359 tors. eta vs tors. theta energy: -142.202 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1699.619371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.619371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.364975 (E_RNA) where: Base-Base interactions energy: -1240.670 where: short stacking energy: -484.349 Base-Backbone interact. energy: -0.732 local terms energy: -459.963578 where: bonds (distance) C4'-P energy: -81.061 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -97.061 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -151.419 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1654.803883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.803883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.887208 (E_RNA) where: Base-Base interactions energy: -1185.774 where: short stacking energy: -470.481 Base-Backbone interact. energy: -0.647 local terms energy: -470.465483 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -84.690 flat angles C4'-P-C4' energy: -104.301 flat angles P-C4'-P energy: -63.542 tors. eta vs tors. theta energy: -137.576 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1635.777497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.777497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.993811 (E_RNA) where: Base-Base interactions energy: -1190.743 where: short stacking energy: -447.328 Base-Backbone interact. energy: -2.236 local terms energy: -445.015062 where: bonds (distance) C4'-P energy: -81.558 bonds (distance) P-C4' energy: -83.373 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -137.136 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1959.910474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.910474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.517536 (E_RNA) where: Base-Base interactions energy: -1391.739 where: short stacking energy: -575.983 Base-Backbone interact. energy: -0.473 local terms energy: -568.305233 where: bonds (distance) C4'-P energy: -88.230 bonds (distance) P-C4' energy: -97.757 flat angles C4'-P-C4' energy: -121.106 flat angles P-C4'-P energy: -81.722 tors. eta vs tors. theta energy: -179.491 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1908.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.915736 (E_RNA) where: Base-Base interactions energy: -1357.425 where: short stacking energy: -545.189 Base-Backbone interact. energy: -0.817 local terms energy: -551.673446 where: bonds (distance) C4'-P energy: -90.139 bonds (distance) P-C4' energy: -101.168 flat angles C4'-P-C4' energy: -112.737 flat angles P-C4'-P energy: -79.373 tors. eta vs tors. theta energy: -168.257 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1883.527028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.527028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.380456 (E_RNA) where: Base-Base interactions energy: -1339.428 where: short stacking energy: -543.116 Base-Backbone interact. energy: 1.924 local terms energy: -546.876084 where: bonds (distance) C4'-P energy: -94.631 bonds (distance) P-C4' energy: -89.133 flat angles C4'-P-C4' energy: -115.171 flat angles P-C4'-P energy: -73.744 tors. eta vs tors. theta energy: -174.198 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1805.032248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.032248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.800916 (E_RNA) where: Base-Base interactions energy: -1317.153 where: short stacking energy: -527.338 Base-Backbone interact. energy: -0.892 local terms energy: -487.756284 where: bonds (distance) C4'-P energy: -82.166 bonds (distance) P-C4' energy: -73.517 flat angles C4'-P-C4' energy: -103.091 flat angles P-C4'-P energy: -69.479 tors. eta vs tors. theta energy: -159.504 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1783.659746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.659746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.189615 (E_RNA) where: Base-Base interactions energy: -1279.705 where: short stacking energy: -522.177 Base-Backbone interact. energy: -0.594 local terms energy: -504.891352 where: bonds (distance) C4'-P energy: -82.450 bonds (distance) P-C4' energy: -88.168 flat angles C4'-P-C4' energy: -104.492 flat angles P-C4'-P energy: -73.628 tors. eta vs tors. theta energy: -156.153 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1727.659664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.659664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.937369 (E_RNA) where: Base-Base interactions energy: -1237.980 where: short stacking energy: -486.419 Base-Backbone interact. energy: -1.355 local terms energy: -490.601914 where: bonds (distance) C4'-P energy: -79.192 bonds (distance) P-C4' energy: -82.806 flat angles C4'-P-C4' energy: -103.723 flat angles P-C4'-P energy: -70.646 tors. eta vs tors. theta energy: -154.235 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1726.104362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.104362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.857386 (E_RNA) where: Base-Base interactions energy: -1253.851 where: short stacking energy: -506.261 Base-Backbone interact. energy: -1.529 local terms energy: -472.477322 where: bonds (distance) C4'-P energy: -69.918 bonds (distance) P-C4' energy: -75.869 flat angles C4'-P-C4' energy: -98.000 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -163.350 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1697.965662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.965662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.365308 (E_RNA) where: Base-Base interactions energy: -1227.937 where: short stacking energy: -477.712 Base-Backbone interact. energy: -0.233 local terms energy: -471.195549 where: bonds (distance) C4'-P energy: -74.372 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -104.579 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -153.839 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1665.137298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.137298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.378518 (E_RNA) where: Base-Base interactions energy: -1211.430 where: short stacking energy: -470.852 Base-Backbone interact. energy: -1.787 local terms energy: -455.161358 where: bonds (distance) C4'-P energy: -86.927 bonds (distance) P-C4' energy: -71.628 flat angles C4'-P-C4' energy: -98.583 flat angles P-C4'-P energy: -62.281 tors. eta vs tors. theta energy: -135.743 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1637.163314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.810234 (E_RNA) where: Base-Base interactions energy: -1161.520 where: short stacking energy: -454.498 Base-Backbone interact. energy: -0.922 local terms energy: -476.368310 where: bonds (distance) C4'-P energy: -77.367 bonds (distance) P-C4' energy: -81.859 flat angles C4'-P-C4' energy: -104.033 flat angles P-C4'-P energy: -72.383 tors. eta vs tors. theta energy: -140.727 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1965.561993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.561993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.911310 (E_RNA) where: Base-Base interactions energy: -1386.437 where: short stacking energy: -583.724 Base-Backbone interact. energy: -0.080 local terms energy: -580.394580 where: bonds (distance) C4'-P energy: -98.245 bonds (distance) P-C4' energy: -91.174 flat angles C4'-P-C4' energy: -121.924 flat angles P-C4'-P energy: -81.921 tors. eta vs tors. theta energy: -187.131 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: 332 Temperature: 0.950000 Total energy: -1910.329637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.329637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.033674 (E_RNA) where: Base-Base interactions energy: -1353.910 where: short stacking energy: -558.555 Base-Backbone interact. energy: -0.796 local terms energy: -556.327306 where: bonds (distance) C4'-P energy: -92.489 bonds (distance) P-C4' energy: -99.011 flat angles C4'-P-C4' energy: -117.050 flat angles P-C4'-P energy: -78.475 tors. eta vs tors. theta energy: -169.302 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1889.167377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.167377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.743476 (E_RNA) where: Base-Base interactions energy: -1352.829 where: short stacking energy: -533.855 Base-Backbone interact. energy: 1.517 local terms energy: -538.431573 where: bonds (distance) C4'-P energy: -93.489 bonds (distance) P-C4' energy: -96.201 flat angles C4'-P-C4' energy: -104.685 flat angles P-C4'-P energy: -82.961 tors. eta vs tors. theta energy: -161.096 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1800.579805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.579805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.662087 (E_RNA) where: Base-Base interactions energy: -1303.461 where: short stacking energy: -517.922 Base-Backbone interact. energy: -0.691 local terms energy: -497.509948 where: bonds (distance) C4'-P energy: -93.281 bonds (distance) P-C4' energy: -80.145 flat angles C4'-P-C4' energy: -97.292 flat angles P-C4'-P energy: -63.560 tors. eta vs tors. theta energy: -163.232 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1782.926681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.926681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.013300 (E_RNA) where: Base-Base interactions energy: -1265.296 where: short stacking energy: -495.965 Base-Backbone interact. energy: -0.391 local terms energy: -518.326266 where: bonds (distance) C4'-P energy: -89.151 bonds (distance) P-C4' energy: -88.613 flat angles C4'-P-C4' energy: -106.532 flat angles P-C4'-P energy: -76.830 tors. eta vs tors. theta energy: -157.201 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1803.039872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.039872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.689586 (E_RNA) where: Base-Base interactions energy: -1288.416 where: short stacking energy: -541.635 Base-Backbone interact. energy: 0.949 local terms energy: -517.222835 where: bonds (distance) C4'-P energy: -93.594 bonds (distance) P-C4' energy: -97.858 flat angles C4'-P-C4' energy: -104.101 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -162.189 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1715.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.961313 (E_RNA) where: Base-Base interactions energy: -1228.391 where: short stacking energy: -476.847 Base-Backbone interact. energy: -0.921 local terms energy: -488.649514 where: bonds (distance) C4'-P energy: -89.987 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -98.399 flat angles P-C4'-P energy: -67.990 tors. eta vs tors. theta energy: -151.340 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1698.195704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.195704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.235861 (E_RNA) where: Base-Base interactions energy: -1225.656 where: short stacking energy: -476.059 Base-Backbone interact. energy: 3.217 local terms energy: -477.796420 where: bonds (distance) C4'-P energy: -77.573 bonds (distance) P-C4' energy: -85.228 flat angles C4'-P-C4' energy: -92.678 flat angles P-C4'-P energy: -70.326 tors. eta vs tors. theta energy: -151.992 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1674.055464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.055464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.720218 (E_RNA) where: Base-Base interactions energy: -1231.310 where: short stacking energy: -483.094 Base-Backbone interact. energy: 0.042 local terms energy: -444.452608 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -74.357 flat angles C4'-P-C4' energy: -101.839 flat angles P-C4'-P energy: -64.814 tors. eta vs tors. theta energy: -143.304 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1629.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.546512 (E_RNA) where: Base-Base interactions energy: -1181.259 where: short stacking energy: -442.312 Base-Backbone interact. energy: -0.669 local terms energy: -448.618734 where: bonds (distance) C4'-P energy: -84.135 bonds (distance) P-C4' energy: -86.189 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -61.067 tors. eta vs tors. theta energy: -141.842 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1970.091569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.091569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.164509 (E_RNA) where: Base-Base interactions energy: -1383.536 where: short stacking energy: -571.656 Base-Backbone interact. energy: -0.158 local terms energy: -587.470258 where: bonds (distance) C4'-P energy: -103.506 bonds (distance) P-C4' energy: -96.697 flat angles C4'-P-C4' energy: -116.794 flat angles P-C4'-P energy: -90.040 tors. eta vs tors. theta energy: -180.433 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1918.342680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.342680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.978297 (E_RNA) where: Base-Base interactions energy: -1359.001 where: short stacking energy: -539.172 Base-Backbone interact. energy: -1.026 local terms energy: -558.951553 where: bonds (distance) C4'-P energy: -98.009 bonds (distance) P-C4' energy: -98.208 flat angles C4'-P-C4' energy: -110.356 flat angles P-C4'-P energy: -86.822 tors. eta vs tors. theta energy: -165.557 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1872.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.134873 (E_RNA) where: Base-Base interactions energy: -1350.007 where: short stacking energy: -544.087 Base-Backbone interact. energy: -0.452 local terms energy: -523.675816 where: bonds (distance) C4'-P energy: -85.113 bonds (distance) P-C4' energy: -86.075 flat angles C4'-P-C4' energy: -113.831 flat angles P-C4'-P energy: -71.565 tors. eta vs tors. theta energy: -167.092 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1835.740337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.740337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.488190 (E_RNA) where: Base-Base interactions energy: -1316.961 where: short stacking energy: -525.396 Base-Backbone interact. energy: -1.199 local terms energy: -519.328442 where: bonds (distance) C4'-P energy: -82.823 bonds (distance) P-C4' energy: -92.228 flat angles C4'-P-C4' energy: -104.024 flat angles P-C4'-P energy: -76.293 tors. eta vs tors. theta energy: -163.961 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1807.306271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.306271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.465318 (E_RNA) where: Base-Base interactions energy: -1293.346 where: short stacking energy: -512.219 Base-Backbone interact. energy: 2.825 local terms energy: -517.943803 where: bonds (distance) C4'-P energy: -78.791 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -113.123 flat angles P-C4'-P energy: -79.899 tors. eta vs tors. theta energy: -157.477 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1762.624997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.624997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.408390 (E_RNA) where: Base-Base interactions energy: -1273.596 where: short stacking energy: -511.825 Base-Backbone interact. energy: -0.305 local terms energy: -489.506987 where: bonds (distance) C4'-P energy: -74.537 bonds (distance) P-C4' energy: -88.867 flat angles C4'-P-C4' energy: -103.923 flat angles P-C4'-P energy: -75.265 tors. eta vs tors. theta energy: -146.915 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1728.288075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.352972 (E_RNA) where: Base-Base interactions energy: -1230.577 where: short stacking energy: -491.713 Base-Backbone interact. energy: 0.766 local terms energy: -500.541624 where: bonds (distance) C4'-P energy: -87.562 bonds (distance) P-C4' energy: -89.040 flat angles C4'-P-C4' energy: -106.969 flat angles P-C4'-P energy: -60.075 tors. eta vs tors. theta energy: -156.895 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1693.998810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.998810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.482579 (E_RNA) where: Base-Base interactions energy: -1218.425 where: short stacking energy: -483.389 Base-Backbone interact. energy: 1.943 local terms energy: -479.000837 where: bonds (distance) C4'-P energy: -90.376 bonds (distance) P-C4' energy: -81.613 flat angles C4'-P-C4' energy: -96.877 flat angles P-C4'-P energy: -65.576 tors. eta vs tors. theta energy: -144.559 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1678.873969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.873969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.402093 (E_RNA) where: Base-Base interactions energy: -1213.664 where: short stacking energy: -465.009 Base-Backbone interact. energy: -0.524 local terms energy: -466.214464 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -100.793 flat angles P-C4'-P energy: -80.163 tors. eta vs tors. theta energy: -144.779 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1650.012706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.012706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.778604 (E_RNA) where: Base-Base interactions energy: -1182.658 where: short stacking energy: -463.793 Base-Backbone interact. energy: 0.247 local terms energy: -470.367231 where: bonds (distance) C4'-P energy: -86.724 bonds (distance) P-C4' energy: -85.377 flat angles C4'-P-C4' energy: -97.835 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: -142.645 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1971.188265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.188265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.128471 (E_RNA) where: Base-Base interactions energy: -1391.080 where: short stacking energy: -570.080 Base-Backbone interact. energy: -0.927 local terms energy: -580.121273 where: bonds (distance) C4'-P energy: -92.664 bonds (distance) P-C4' energy: -104.904 flat angles C4'-P-C4' energy: -115.083 flat angles P-C4'-P energy: -89.298 tors. eta vs tors. theta energy: -178.173 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1906.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.307504 (E_RNA) where: Base-Base interactions energy: -1347.086 where: short stacking energy: -536.237 Base-Backbone interact. energy: 0.357 local terms energy: -561.578984 where: bonds (distance) C4'-P energy: -89.357 bonds (distance) P-C4' energy: -103.058 flat angles C4'-P-C4' energy: -115.322 flat angles P-C4'-P energy: -88.554 tors. eta vs tors. theta energy: -165.288 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1865.235321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.235321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.768745 (E_RNA) where: Base-Base interactions energy: -1328.653 where: short stacking energy: -541.132 Base-Backbone interact. energy: -0.937 local terms energy: -537.178187 where: bonds (distance) C4'-P energy: -79.790 bonds (distance) P-C4' energy: -90.319 flat angles C4'-P-C4' energy: -116.477 flat angles P-C4'-P energy: -77.399 tors. eta vs tors. theta energy: -173.193 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1823.567071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.567071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.521721 (E_RNA) where: Base-Base interactions energy: -1292.685 where: short stacking energy: -508.974 Base-Backbone interact. energy: -1.782 local terms energy: -531.054913 where: bonds (distance) C4'-P energy: -85.921 bonds (distance) P-C4' energy: -95.552 flat angles C4'-P-C4' energy: -107.713 flat angles P-C4'-P energy: -80.062 tors. eta vs tors. theta energy: -161.807 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1799.195264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.195264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.549969 (E_RNA) where: Base-Base interactions energy: -1296.161 where: short stacking energy: -518.019 Base-Backbone interact. energy: -1.579 local terms energy: -502.810075 where: bonds (distance) C4'-P energy: -84.904 bonds (distance) P-C4' energy: -83.407 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -81.188 tors. eta vs tors. theta energy: -155.628 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1774.579006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.579006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.784013 (E_RNA) where: Base-Base interactions energy: -1277.525 where: short stacking energy: -511.254 Base-Backbone interact. energy: -0.684 local terms energy: -497.574727 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -80.415 flat angles C4'-P-C4' energy: -107.073 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -157.974 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1722.370493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.370493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.059889 (E_RNA) where: Base-Base interactions energy: -1261.738 where: short stacking energy: -493.669 Base-Backbone interact. energy: -0.637 local terms energy: -461.684199 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -80.257 flat angles C4'-P-C4' energy: -108.990 flat angles P-C4'-P energy: -65.041 tors. eta vs tors. theta energy: -146.687 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1697.785163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.785163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.277405 (E_RNA) where: Base-Base interactions energy: -1229.624 where: short stacking energy: -486.576 Base-Backbone interact. energy: -0.813 local terms energy: -468.840569 where: bonds (distance) C4'-P energy: -73.455 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -104.924 flat angles P-C4'-P energy: -63.647 tors. eta vs tors. theta energy: -144.357 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1668.362443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.362443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.056366 (E_RNA) where: Base-Base interactions energy: -1184.973 where: short stacking energy: -465.612 Base-Backbone interact. energy: -0.264 local terms energy: -484.819290 where: bonds (distance) C4'-P energy: -83.408 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -103.693 flat angles P-C4'-P energy: -70.730 tors. eta vs tors. theta energy: -153.985 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1629.850270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.850270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.705385 (E_RNA) where: Base-Base interactions energy: -1177.302 where: short stacking energy: -451.602 Base-Backbone interact. energy: 1.136 local terms energy: -455.538617 where: bonds (distance) C4'-P energy: -75.200 bonds (distance) P-C4' energy: -83.133 flat angles C4'-P-C4' energy: -98.542 flat angles P-C4'-P energy: -61.447 tors. eta vs tors. theta energy: -137.217 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1967.203592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.884641 (E_RNA) where: Base-Base interactions energy: -1397.777 where: short stacking energy: -573.988 Base-Backbone interact. energy: 1.083 local terms energy: -571.190415 where: bonds (distance) C4'-P energy: -95.071 bonds (distance) P-C4' energy: -96.431 flat angles C4'-P-C4' energy: -115.120 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -178.963 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1924.938539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.938539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.799135 (E_RNA) where: Base-Base interactions energy: -1384.570 where: short stacking energy: -555.777 Base-Backbone interact. energy: -0.943 local terms energy: -540.286325 where: bonds (distance) C4'-P energy: -95.994 bonds (distance) P-C4' energy: -82.958 flat angles C4'-P-C4' energy: -115.910 flat angles P-C4'-P energy: -69.373 tors. eta vs tors. theta energy: -176.052 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1865.956196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.956196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.192910 (E_RNA) where: Base-Base interactions energy: -1326.911 where: short stacking energy: -533.083 Base-Backbone interact. energy: -1.892 local terms energy: -538.390303 where: bonds (distance) C4'-P energy: -81.590 bonds (distance) P-C4' energy: -103.733 flat angles C4'-P-C4' energy: -106.842 flat angles P-C4'-P energy: -77.757 tors. eta vs tors. theta energy: -168.468 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1838.432225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.432225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.121183 (E_RNA) where: Base-Base interactions energy: -1327.325 where: short stacking energy: -543.832 Base-Backbone interact. energy: -1.154 local terms energy: -511.641957 where: bonds (distance) C4'-P energy: -85.546 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -113.531 flat angles P-C4'-P energy: -66.267 tors. eta vs tors. theta energy: -169.089 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1789.310445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.310445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.614377 (E_RNA) where: Base-Base interactions energy: -1303.436 where: short stacking energy: -507.816 Base-Backbone interact. energy: -1.554 local terms energy: -485.624603 where: bonds (distance) C4'-P energy: -77.243 bonds (distance) P-C4' energy: -87.447 flat angles C4'-P-C4' energy: -95.721 flat angles P-C4'-P energy: -72.539 tors. eta vs tors. theta energy: -152.675 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1754.848203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.848203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.932343 (E_RNA) where: Base-Base interactions energy: -1264.003 where: short stacking energy: -500.606 Base-Backbone interact. energy: -1.264 local terms energy: -491.665290 where: bonds (distance) C4'-P energy: -74.964 bonds (distance) P-C4' energy: -82.101 flat angles C4'-P-C4' energy: -110.583 flat angles P-C4'-P energy: -73.151 tors. eta vs tors. theta energy: -150.867 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1725.833160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.833160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.518748 (E_RNA) where: Base-Base interactions energy: -1231.037 where: short stacking energy: -489.628 Base-Backbone interact. energy: 0.384 local terms energy: -496.866658 where: bonds (distance) C4'-P energy: -87.311 bonds (distance) P-C4' energy: -84.690 flat angles C4'-P-C4' energy: -105.879 flat angles P-C4'-P energy: -62.567 tors. eta vs tors. theta energy: -156.420 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1701.761050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.761050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.738411 (E_RNA) where: Base-Base interactions energy: -1225.215 where: short stacking energy: -483.702 Base-Backbone interact. energy: -0.700 local terms energy: -478.823834 where: bonds (distance) C4'-P energy: -83.053 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -108.381 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -152.308 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1666.650283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.650283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.546133 (E_RNA) where: Base-Base interactions energy: -1199.602 where: short stacking energy: -480.679 Base-Backbone interact. energy: -1.109 local terms energy: -467.834895 where: bonds (distance) C4'-P energy: -75.656 bonds (distance) P-C4' energy: -78.632 flat angles C4'-P-C4' energy: -103.186 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -151.280 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1640.287197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.287197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.061237 (E_RNA) where: Base-Base interactions energy: -1208.348 where: short stacking energy: -467.190 Base-Backbone interact. energy: -0.788 local terms energy: -432.924531 where: bonds (distance) C4'-P energy: -68.728 bonds (distance) P-C4' energy: -81.723 flat angles C4'-P-C4' energy: -87.403 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -142.431 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1956.522320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.522320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.368531 (E_RNA) where: Base-Base interactions energy: -1369.997 where: short stacking energy: -568.090 Base-Backbone interact. energy: -0.352 local terms energy: -587.019611 where: bonds (distance) C4'-P energy: -102.475 bonds (distance) P-C4' energy: -103.910 flat angles C4'-P-C4' energy: -115.558 flat angles P-C4'-P energy: -83.643 tors. eta vs tors. theta energy: -181.434 Dist. restrs. and SS energy: 0.846 (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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1916.843836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.843836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.536078 (E_RNA) where: Base-Base interactions energy: -1366.527 where: short stacking energy: -552.271 Base-Backbone interact. energy: -0.783 local terms energy: -550.226923 where: bonds (distance) C4'-P energy: -84.601 bonds (distance) P-C4' energy: -102.225 flat angles C4'-P-C4' energy: -113.762 flat angles P-C4'-P energy: -78.157 tors. eta vs tors. theta energy: -171.482 Dist. restrs. and SS energy: 0.692 (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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1876.153294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.153294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.483183 (E_RNA) where: Base-Base interactions energy: -1333.210 where: short stacking energy: -542.392 Base-Backbone interact. energy: -1.613 local terms energy: -542.660611 where: bonds (distance) C4'-P energy: -99.563 bonds (distance) P-C4' energy: -90.400 flat angles C4'-P-C4' energy: -102.184 flat angles P-C4'-P energy: -77.314 tors. eta vs tors. theta energy: -173.200 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1825.896261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.896261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.700402 (E_RNA) where: Base-Base interactions energy: -1300.960 where: short stacking energy: -515.915 Base-Backbone interact. energy: -0.658 local terms energy: -525.081713 where: bonds (distance) C4'-P energy: -99.608 bonds (distance) P-C4' energy: -89.257 flat angles C4'-P-C4' energy: -104.779 flat angles P-C4'-P energy: -72.572 tors. eta vs tors. theta energy: -158.866 Dist. restrs. and SS energy: 0.804 (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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1788.082136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.082136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.025970 (E_RNA) where: Base-Base interactions energy: -1275.776 where: short stacking energy: -501.488 Base-Backbone interact. energy: -1.625 local terms energy: -511.624762 where: bonds (distance) C4'-P energy: -88.094 bonds (distance) P-C4' energy: -92.604 flat angles C4'-P-C4' energy: -101.905 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -154.127 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1754.827024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.827024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.785120 (E_RNA) where: Base-Base interactions energy: -1271.883 where: short stacking energy: -507.150 Base-Backbone interact. energy: 0.035 local terms energy: -484.936778 where: bonds (distance) C4'-P energy: -84.628 bonds (distance) P-C4' energy: -79.960 flat angles C4'-P-C4' energy: -98.780 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -151.686 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1745.242254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.242254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.434955 (E_RNA) where: Base-Base interactions energy: -1244.980 where: short stacking energy: -496.741 Base-Backbone interact. energy: -0.445 local terms energy: -501.009873 where: bonds (distance) C4'-P energy: -80.977 bonds (distance) P-C4' energy: -91.846 flat angles C4'-P-C4' energy: -107.948 flat angles P-C4'-P energy: -72.678 tors. eta vs tors. theta energy: -147.560 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1701.536707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.536707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.435913 (E_RNA) where: Base-Base interactions energy: -1229.305 where: short stacking energy: -499.974 Base-Backbone interact. energy: 0.809 local terms energy: -474.939821 where: bonds (distance) C4'-P energy: -85.967 bonds (distance) P-C4' energy: -82.427 flat angles C4'-P-C4' energy: -102.506 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -144.290 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1643.574635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.574635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.607624 (E_RNA) where: Base-Base interactions energy: -1197.845 where: short stacking energy: -472.097 Base-Backbone interact. energy: 3.803 local terms energy: -451.564716 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -99.308 flat angles C4'-P-C4' energy: -89.410 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -150.102 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1633.264429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.264429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.415606 (E_RNA) where: Base-Base interactions energy: -1203.726 where: short stacking energy: -462.372 Base-Backbone interact. energy: -0.031 local terms energy: -431.658076 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -83.275 flat angles C4'-P-C4' energy: -89.963 flat angles P-C4'-P energy: -61.910 tors. eta vs tors. theta energy: -137.410 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1967.788917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.788917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.672165 (E_RNA) where: Base-Base interactions energy: -1384.125 where: short stacking energy: -576.564 Base-Backbone interact. energy: -0.972 local terms energy: -583.575137 where: bonds (distance) C4'-P energy: -92.703 bonds (distance) P-C4' energy: -106.635 flat angles C4'-P-C4' energy: -116.927 flat angles P-C4'-P energy: -85.651 tors. eta vs tors. theta energy: -181.659 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1927.242361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.242361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.408188 (E_RNA) where: Base-Base interactions energy: -1386.584 where: short stacking energy: -572.981 Base-Backbone interact. energy: 1.856 local terms energy: -543.679961 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -96.856 flat angles C4'-P-C4' energy: -122.225 flat angles P-C4'-P energy: -73.676 tors. eta vs tors. theta energy: -175.792 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1874.817850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.817850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.135023 (E_RNA) where: Base-Base interactions energy: -1339.323 where: short stacking energy: -548.437 Base-Backbone interact. energy: -1.090 local terms energy: -535.721200 where: bonds (distance) C4'-P energy: -93.136 bonds (distance) P-C4' energy: -82.490 flat angles C4'-P-C4' energy: -107.883 flat angles P-C4'-P energy: -76.524 tors. eta vs tors. theta energy: -175.688 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1833.616942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.616942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.997024 (E_RNA) where: Base-Base interactions energy: -1320.003 where: short stacking energy: -528.785 Base-Backbone interact. energy: 0.015 local terms energy: -515.009725 where: bonds (distance) C4'-P energy: -80.842 bonds (distance) P-C4' energy: -96.197 flat angles C4'-P-C4' energy: -107.789 flat angles P-C4'-P energy: -66.288 tors. eta vs tors. theta energy: -163.893 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1784.663529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.663529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.022647 (E_RNA) where: Base-Base interactions energy: -1275.136 where: short stacking energy: -506.390 Base-Backbone interact. energy: -0.652 local terms energy: -510.234908 where: bonds (distance) C4'-P energy: -98.646 bonds (distance) P-C4' energy: -92.405 flat angles C4'-P-C4' energy: -106.993 flat angles P-C4'-P energy: -59.527 tors. eta vs tors. theta energy: -152.664 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1777.060945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.060945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.411618 (E_RNA) where: Base-Base interactions energy: -1252.848 where: short stacking energy: -496.927 Base-Backbone interact. energy: -0.457 local terms energy: -525.105997 where: bonds (distance) C4'-P energy: -81.450 bonds (distance) P-C4' energy: -87.337 flat angles C4'-P-C4' energy: -113.842 flat angles P-C4'-P energy: -81.831 tors. eta vs tors. theta energy: -160.646 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1747.248352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.248352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.455259 (E_RNA) where: Base-Base interactions energy: -1288.272 where: short stacking energy: -496.000 Base-Backbone interact. energy: -1.244 local terms energy: -458.939551 where: bonds (distance) C4'-P energy: -75.814 bonds (distance) P-C4' energy: -72.680 flat angles C4'-P-C4' energy: -95.026 flat angles P-C4'-P energy: -69.666 tors. eta vs tors. theta energy: -145.753 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1718.149259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.149259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.668727 (E_RNA) where: Base-Base interactions energy: -1240.598 where: short stacking energy: -491.221 Base-Backbone interact. energy: 1.585 local terms energy: -481.655094 where: bonds (distance) C4'-P energy: -77.092 bonds (distance) P-C4' energy: -78.442 flat angles C4'-P-C4' energy: -103.512 flat angles P-C4'-P energy: -66.652 tors. eta vs tors. theta energy: -155.958 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1681.479876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.479876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.440764 (E_RNA) where: Base-Base interactions energy: -1223.186 where: short stacking energy: -495.649 Base-Backbone interact. energy: 0.591 local terms energy: -461.846155 where: bonds (distance) C4'-P energy: -79.050 bonds (distance) P-C4' energy: -79.310 flat angles C4'-P-C4' energy: -96.983 flat angles P-C4'-P energy: -58.238 tors. eta vs tors. theta energy: -148.265 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1638.651946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.651946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.067401 (E_RNA) where: Base-Base interactions energy: -1197.757 where: short stacking energy: -470.110 Base-Backbone interact. energy: 2.524 local terms energy: -445.835151 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -86.314 flat angles P-C4'-P energy: -61.798 tors. eta vs tors. theta energy: -150.537 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1967.519019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.519019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.507602 (E_RNA) where: Base-Base interactions energy: -1384.251 where: short stacking energy: -572.016 Base-Backbone interact. energy: -0.164 local terms energy: -584.092782 where: bonds (distance) C4'-P energy: -113.618 bonds (distance) P-C4' energy: -97.929 flat angles C4'-P-C4' energy: -112.517 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -181.737 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1922.278750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.278750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.224130 (E_RNA) where: Base-Base interactions energy: -1371.080 where: short stacking energy: -553.957 Base-Backbone interact. energy: -0.475 local terms energy: -551.669194 where: bonds (distance) C4'-P energy: -95.452 bonds (distance) P-C4' energy: -87.749 flat angles C4'-P-C4' energy: -108.841 flat angles P-C4'-P energy: -87.668 tors. eta vs tors. theta energy: -171.959 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1874.574884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.574884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.197302 (E_RNA) where: Base-Base interactions energy: -1343.377 where: short stacking energy: -539.350 Base-Backbone interact. energy: 0.442 local terms energy: -533.262034 where: bonds (distance) C4'-P energy: -74.742 bonds (distance) P-C4' energy: -93.739 flat angles C4'-P-C4' energy: -112.124 flat angles P-C4'-P energy: -85.866 tors. eta vs tors. theta energy: -166.791 Dist. restrs. and SS energy: 1.622 (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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1842.070025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.070025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.456061 (E_RNA) where: Base-Base interactions energy: -1317.939 where: short stacking energy: -541.901 Base-Backbone interact. energy: -1.129 local terms energy: -524.387736 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -79.742 flat angles C4'-P-C4' energy: -119.488 flat angles P-C4'-P energy: -71.612 tors. eta vs tors. theta energy: -167.975 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1764.864870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.864870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.425886 (E_RNA) where: Base-Base interactions energy: -1255.881 where: short stacking energy: -495.389 Base-Backbone interact. energy: 4.650 local terms energy: -515.194921 where: bonds (distance) C4'-P energy: -92.931 bonds (distance) P-C4' energy: -99.262 flat angles C4'-P-C4' energy: -99.622 flat angles P-C4'-P energy: -72.952 tors. eta vs tors. theta energy: -150.427 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1767.900475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.900475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.388171 (E_RNA) where: Base-Base interactions energy: -1262.594 where: short stacking energy: -503.411 Base-Backbone interact. energy: 0.399 local terms energy: -507.192978 where: bonds (distance) C4'-P energy: -81.906 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -111.475 flat angles P-C4'-P energy: -76.340 tors. eta vs tors. theta energy: -159.070 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1751.377853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.093905 (E_RNA) where: Base-Base interactions energy: -1275.619 where: short stacking energy: -505.564 Base-Backbone interact. energy: 0.999 local terms energy: -478.474036 where: bonds (distance) C4'-P energy: -88.931 bonds (distance) P-C4' energy: -87.542 flat angles C4'-P-C4' energy: -88.167 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -152.376 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1712.830934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.830934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.650226 (E_RNA) where: Base-Base interactions energy: -1232.384 where: short stacking energy: -475.179 Base-Backbone interact. energy: -0.205 local terms energy: -481.061065 where: bonds (distance) C4'-P energy: -95.070 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -69.340 tors. eta vs tors. theta energy: -157.828 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1714.161780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.021202 (E_RNA) where: Base-Base interactions energy: -1246.957 where: short stacking energy: -497.348 Base-Backbone interact. energy: 0.350 local terms energy: -470.414356 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -84.919 flat angles C4'-P-C4' energy: -93.768 flat angles P-C4'-P energy: -71.872 tors. eta vs tors. theta energy: -152.352 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1625.681520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.681520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.596310 (E_RNA) where: Base-Base interactions energy: -1186.237 where: short stacking energy: -465.621 Base-Backbone interact. energy: 1.686 local terms energy: -444.045326 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -74.304 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -153.547 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1989.433452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.433452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.061888 (E_RNA) where: Base-Base interactions energy: -1404.379 where: short stacking energy: -590.051 Base-Backbone interact. energy: -1.293 local terms energy: -584.389601 where: bonds (distance) C4'-P energy: -105.150 bonds (distance) P-C4' energy: -84.625 flat angles C4'-P-C4' energy: -121.575 flat angles P-C4'-P energy: -91.000 tors. eta vs tors. theta energy: -182.041 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1947.565606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.565606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.786841 (E_RNA) where: Base-Base interactions energy: -1381.337 where: short stacking energy: -561.122 Base-Backbone interact. energy: -0.433 local terms energy: -567.016849 where: bonds (distance) C4'-P energy: -97.104 bonds (distance) P-C4' energy: -95.386 flat angles C4'-P-C4' energy: -116.863 flat angles P-C4'-P energy: -87.285 tors. eta vs tors. theta energy: -170.380 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1881.242799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.242799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.802892 (E_RNA) where: Base-Base interactions energy: -1325.837 where: short stacking energy: -544.522 Base-Backbone interact. energy: -0.817 local terms energy: -556.148917 where: bonds (distance) C4'-P energy: -99.411 bonds (distance) P-C4' energy: -96.437 flat angles C4'-P-C4' energy: -114.379 flat angles P-C4'-P energy: -86.121 tors. eta vs tors. theta energy: -159.800 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: 339 Temperature: 1.050000 Total energy: -1787.987467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.987467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.462672 (E_RNA) where: Base-Base interactions energy: -1275.874 where: short stacking energy: -500.972 Base-Backbone interact. energy: -0.194 local terms energy: -513.394894 where: bonds (distance) C4'-P energy: -95.185 bonds (distance) P-C4' energy: -96.823 flat angles C4'-P-C4' energy: -93.492 flat angles P-C4'-P energy: -80.004 tors. eta vs tors. theta energy: -147.891 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1805.412586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.412586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.462812 (E_RNA) where: Base-Base interactions energy: -1284.346 where: short stacking energy: -525.840 Base-Backbone interact. energy: -0.225 local terms energy: -522.891616 where: bonds (distance) C4'-P energy: -87.559 bonds (distance) P-C4' energy: -75.337 flat angles C4'-P-C4' energy: -105.377 flat angles P-C4'-P energy: -88.945 tors. eta vs tors. theta energy: -165.673 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1787.980813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.980813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.070954 (E_RNA) where: Base-Base interactions energy: -1274.914 where: short stacking energy: -516.330 Base-Backbone interact. energy: -1.382 local terms energy: -512.774641 where: bonds (distance) C4'-P energy: -96.302 bonds (distance) P-C4' energy: -82.909 flat angles C4'-P-C4' energy: -106.776 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -160.039 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: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1730.653405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.653405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.246168 (E_RNA) where: Base-Base interactions energy: -1241.741 where: short stacking energy: -486.116 Base-Backbone interact. energy: 0.963 local terms energy: -491.467843 where: bonds (distance) C4'-P energy: -82.257 bonds (distance) P-C4' energy: -94.439 flat angles C4'-P-C4' energy: -93.541 flat angles P-C4'-P energy: -73.251 tors. eta vs tors. theta energy: -147.979 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1683.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.203786 (E_RNA) where: Base-Base interactions energy: -1230.493 where: short stacking energy: -502.410 Base-Backbone interact. energy: -1.067 local terms energy: -454.643401 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -80.209 flat angles C4'-P-C4' energy: -94.400 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -150.054 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1699.275610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.275610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.709081 (E_RNA) where: Base-Base interactions energy: -1222.209 where: short stacking energy: -489.884 Base-Backbone interact. energy: -0.969 local terms energy: -478.531610 where: bonds (distance) C4'-P energy: -77.790 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -108.519 flat angles P-C4'-P energy: -67.643 tors. eta vs tors. theta energy: -150.848 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1633.328348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.328348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.325684 (E_RNA) where: Base-Base interactions energy: -1198.635 where: short stacking energy: -468.287 Base-Backbone interact. energy: -0.702 local terms energy: -435.988230 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -92.156 flat angles P-C4'-P energy: -61.353 tors. eta vs tors. theta energy: -139.542 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1981.107935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.107935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.260919 (E_RNA) where: Base-Base interactions energy: -1414.081 where: short stacking energy: -585.911 Base-Backbone interact. energy: -1.131 local terms energy: -567.049287 where: bonds (distance) C4'-P energy: -100.353 bonds (distance) P-C4' energy: -91.904 flat angles C4'-P-C4' energy: -117.775 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -174.615 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1924.942091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.942091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.052343 (E_RNA) where: Base-Base interactions energy: -1370.747 where: short stacking energy: -565.936 Base-Backbone interact. energy: -0.536 local terms energy: -554.769091 where: bonds (distance) C4'-P energy: -90.640 bonds (distance) P-C4' energy: -87.203 flat angles C4'-P-C4' energy: -120.877 flat angles P-C4'-P energy: -78.670 tors. eta vs tors. theta energy: -177.379 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1883.006851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.006851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.243764 (E_RNA) where: Base-Base interactions energy: -1334.707 where: short stacking energy: -550.187 Base-Backbone interact. energy: -0.655 local terms energy: -548.881783 where: bonds (distance) C4'-P energy: -88.264 bonds (distance) P-C4' energy: -83.191 flat angles C4'-P-C4' energy: -117.331 flat angles P-C4'-P energy: -85.041 tors. eta vs tors. theta energy: -175.054 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1815.664017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.664017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.885852 (E_RNA) where: Base-Base interactions energy: -1289.712 where: short stacking energy: -518.054 Base-Backbone interact. energy: 0.384 local terms energy: -527.557802 where: bonds (distance) C4'-P energy: -91.842 bonds (distance) P-C4' energy: -94.198 flat angles C4'-P-C4' energy: -113.932 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -157.482 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1785.443276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.443276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.754756 (E_RNA) where: Base-Base interactions energy: -1269.339 where: short stacking energy: -492.783 Base-Backbone interact. energy: 2.048 local terms energy: -519.464407 where: bonds (distance) C4'-P energy: -82.428 bonds (distance) P-C4' energy: -86.788 flat angles C4'-P-C4' energy: -117.820 flat angles P-C4'-P energy: -77.646 tors. eta vs tors. theta energy: -154.781 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1781.993865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.993865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.637079 (E_RNA) where: Base-Base interactions energy: -1267.397 where: short stacking energy: -502.752 Base-Backbone interact. energy: -0.028 local terms energy: -517.212074 where: bonds (distance) C4'-P energy: -86.143 bonds (distance) P-C4' energy: -82.895 flat angles C4'-P-C4' energy: -112.853 flat angles P-C4'-P energy: -80.720 tors. eta vs tors. theta energy: -154.601 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1724.087136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.087136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.173620 (E_RNA) where: Base-Base interactions energy: -1244.570 where: short stacking energy: -481.961 Base-Backbone interact. energy: 1.739 local terms energy: -483.342931 where: bonds (distance) C4'-P energy: -76.238 bonds (distance) P-C4' energy: -82.188 flat angles C4'-P-C4' energy: -96.988 flat angles P-C4'-P energy: -78.848 tors. eta vs tors. theta energy: -149.082 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1724.973947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.973947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.521458 (E_RNA) where: Base-Base interactions energy: -1242.756 where: short stacking energy: -497.548 Base-Backbone interact. energy: 1.786 local terms energy: -485.551829 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -71.690 flat angles C4'-P-C4' energy: -100.611 flat angles P-C4'-P energy: -73.992 tors. eta vs tors. theta energy: -164.009 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1673.612980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.612980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.697347 (E_RNA) where: Base-Base interactions energy: -1224.107 where: short stacking energy: -475.910 Base-Backbone interact. energy: 0.022 local terms energy: -450.611957 where: bonds (distance) C4'-P energy: -67.611 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -104.149 flat angles P-C4'-P energy: -57.644 tors. eta vs tors. theta energy: -147.826 Dist. restrs. and SS energy: 1.084 (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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1637.940508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.940508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.663775 (E_RNA) where: Base-Base interactions energy: -1182.595 where: short stacking energy: -466.055 Base-Backbone interact. energy: 1.731 local terms energy: -458.799883 where: bonds (distance) C4'-P energy: -70.534 bonds (distance) P-C4' energy: -87.291 flat angles C4'-P-C4' energy: -87.833 flat angles P-C4'-P energy: -69.014 tors. eta vs tors. theta energy: -144.128 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1962.247409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.247409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.283771 (E_RNA) where: Base-Base interactions energy: -1395.965 where: short stacking energy: -555.683 Base-Backbone interact. energy: -1.268 local terms energy: -566.049949 where: bonds (distance) C4'-P energy: -98.178 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -117.437 flat angles P-C4'-P energy: -75.014 tors. eta vs tors. theta energy: -167.907 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1924.729955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.729955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.431045 (E_RNA) where: Base-Base interactions energy: -1362.876 where: short stacking energy: -546.585 Base-Backbone interact. energy: 0.410 local terms energy: -562.965056 where: bonds (distance) C4'-P energy: -90.780 bonds (distance) P-C4' energy: -99.559 flat angles C4'-P-C4' energy: -114.263 flat angles P-C4'-P energy: -80.154 tors. eta vs tors. theta energy: -178.210 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1866.201383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.201383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.068169 (E_RNA) where: Base-Base interactions energy: -1335.870 where: short stacking energy: -540.999 Base-Backbone interact. energy: -1.072 local terms energy: -530.126020 where: bonds (distance) C4'-P energy: -94.802 bonds (distance) P-C4' energy: -75.286 flat angles C4'-P-C4' energy: -108.710 flat angles P-C4'-P energy: -85.404 tors. eta vs tors. theta energy: -165.925 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1806.476775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.476775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.064476 (E_RNA) where: Base-Base interactions energy: -1281.589 where: short stacking energy: -504.586 Base-Backbone interact. energy: -1.035 local terms energy: -525.440640 where: bonds (distance) C4'-P energy: -96.931 bonds (distance) P-C4' energy: -90.602 flat angles C4'-P-C4' energy: -103.244 flat angles P-C4'-P energy: -78.931 tors. eta vs tors. theta energy: -155.733 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1797.756916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.756916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.146169 (E_RNA) where: Base-Base interactions energy: -1270.582 where: short stacking energy: -509.082 Base-Backbone interact. energy: -0.424 local terms energy: -528.139612 where: bonds (distance) C4'-P energy: -80.873 bonds (distance) P-C4' energy: -99.647 flat angles C4'-P-C4' energy: -112.245 flat angles P-C4'-P energy: -78.209 tors. eta vs tors. theta energy: -157.166 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1792.189424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.189424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.953159 (E_RNA) where: Base-Base interactions energy: -1285.870 where: short stacking energy: -500.564 Base-Backbone interact. energy: 0.902 local terms energy: -507.985146 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -95.976 flat angles C4'-P-C4' energy: -114.859 flat angles P-C4'-P energy: -82.715 tors. eta vs tors. theta energy: -145.031 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1724.224343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.224343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.568719 (E_RNA) where: Base-Base interactions energy: -1247.406 where: short stacking energy: -495.137 Base-Backbone interact. energy: -0.502 local terms energy: -477.660844 where: bonds (distance) C4'-P energy: -75.311 bonds (distance) P-C4' energy: -72.845 flat angles C4'-P-C4' energy: -110.186 flat angles P-C4'-P energy: -65.371 tors. eta vs tors. theta energy: -153.948 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1677.072816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.072816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.891877 (E_RNA) where: Base-Base interactions energy: -1194.662 where: short stacking energy: -489.005 Base-Backbone interact. energy: 1.006 local terms energy: -485.235887 where: bonds (distance) C4'-P energy: -82.811 bonds (distance) P-C4' energy: -78.224 flat angles C4'-P-C4' energy: -98.828 flat angles P-C4'-P energy: -72.031 tors. eta vs tors. theta energy: -153.342 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1687.829128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.829128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.055928 (E_RNA) where: Base-Base interactions energy: -1219.453 where: short stacking energy: -483.061 Base-Backbone interact. energy: -0.702 local terms energy: -469.900534 where: bonds (distance) C4'-P energy: -85.098 bonds (distance) P-C4' energy: -80.148 flat angles C4'-P-C4' energy: -88.179 flat angles P-C4'-P energy: -66.181 tors. eta vs tors. theta energy: -150.295 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1645.936504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.936504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.809767 (E_RNA) where: Base-Base interactions energy: -1191.367 where: short stacking energy: -454.420 Base-Backbone interact. energy: 4.139 local terms energy: -461.581296 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -77.090 flat angles C4'-P-C4' energy: -103.378 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -141.406 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1964.082087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.082087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.109486 (E_RNA) where: Base-Base interactions energy: -1403.765 where: short stacking energy: -563.832 Base-Backbone interact. energy: -2.968 local terms energy: -558.376300 where: bonds (distance) C4'-P energy: -99.504 bonds (distance) P-C4' energy: -93.878 flat angles C4'-P-C4' energy: -113.128 flat angles P-C4'-P energy: -81.710 tors. eta vs tors. theta energy: -170.156 Dist. restrs. and SS energy: 1.027 (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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1946.986574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.986574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.069953 (E_RNA) where: Base-Base interactions energy: -1369.790 where: short stacking energy: -562.319 Base-Backbone interact. energy: -0.648 local terms energy: -577.631908 where: bonds (distance) C4'-P energy: -100.578 bonds (distance) P-C4' energy: -90.841 flat angles C4'-P-C4' energy: -119.729 flat angles P-C4'-P energy: -84.624 tors. eta vs tors. theta energy: -181.861 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1869.558024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.558024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.566643 (E_RNA) where: Base-Base interactions energy: -1346.753 where: short stacking energy: -560.795 Base-Backbone interact. energy: -1.668 local terms energy: -522.145332 where: bonds (distance) C4'-P energy: -92.611 bonds (distance) P-C4' energy: -78.578 flat angles C4'-P-C4' energy: -113.540 flat angles P-C4'-P energy: -71.171 tors. eta vs tors. theta energy: -166.246 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1811.322692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.322692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.457253 (E_RNA) where: Base-Base interactions energy: -1274.149 where: short stacking energy: -515.241 Base-Backbone interact. energy: -0.591 local terms energy: -537.717496 where: bonds (distance) C4'-P energy: -107.162 bonds (distance) P-C4' energy: -99.185 flat angles C4'-P-C4' energy: -109.904 flat angles P-C4'-P energy: -64.497 tors. eta vs tors. theta energy: -156.970 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1796.861132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.861132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.911078 (E_RNA) where: Base-Base interactions energy: -1280.171 where: short stacking energy: -517.201 Base-Backbone interact. energy: -1.784 local terms energy: -515.955928 where: bonds (distance) C4'-P energy: -82.797 bonds (distance) P-C4' energy: -88.275 flat angles C4'-P-C4' energy: -112.101 flat angles P-C4'-P energy: -67.316 tors. eta vs tors. theta energy: -165.466 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1776.143652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.143652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.784391 (E_RNA) where: Base-Base interactions energy: -1281.609 where: short stacking energy: -502.598 Base-Backbone interact. energy: -0.080 local terms energy: -496.094479 where: bonds (distance) C4'-P energy: -91.360 bonds (distance) P-C4' energy: -73.982 flat angles C4'-P-C4' energy: -101.072 flat angles P-C4'-P energy: -68.470 tors. eta vs tors. theta energy: -161.212 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1730.886105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.886105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.996068 (E_RNA) where: Base-Base interactions energy: -1249.204 where: short stacking energy: -517.894 Base-Backbone interact. energy: 1.645 local terms energy: -485.437661 where: bonds (distance) C4'-P energy: -86.422 bonds (distance) P-C4' energy: -77.683 flat angles C4'-P-C4' energy: -104.215 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -155.197 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1687.425868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.425868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.478737 (E_RNA) where: Base-Base interactions energy: -1227.893 where: short stacking energy: -468.973 Base-Backbone interact. energy: 4.612 local terms energy: -466.197907 where: bonds (distance) C4'-P energy: -86.807 bonds (distance) P-C4' energy: -81.828 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -72.159 tors. eta vs tors. theta energy: -145.499 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1676.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.945995 (E_RNA) where: Base-Base interactions energy: -1194.295 where: short stacking energy: -470.007 Base-Backbone interact. energy: -1.432 local terms energy: -483.219002 where: bonds (distance) C4'-P energy: -89.140 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -86.874 flat angles P-C4'-P energy: -77.474 tors. eta vs tors. theta energy: -154.845 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1612.644580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.644580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.041369 (E_RNA) where: Base-Base interactions energy: -1160.804 where: short stacking energy: -450.181 Base-Backbone interact. energy: -0.817 local terms energy: -454.419795 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -72.540 flat angles C4'-P-C4' energy: -100.456 flat angles P-C4'-P energy: -67.248 tors. eta vs tors. theta energy: -144.839 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1967.242199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.242199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.940535 (E_RNA) where: Base-Base interactions energy: -1401.277 where: short stacking energy: -549.713 Base-Backbone interact. energy: 0.054 local terms energy: -566.718281 where: bonds (distance) C4'-P energy: -97.843 bonds (distance) P-C4' energy: -87.086 flat angles C4'-P-C4' energy: -120.677 flat angles P-C4'-P energy: -83.327 tors. eta vs tors. theta energy: -177.785 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1924.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.907100 (E_RNA) where: Base-Base interactions energy: -1350.571 where: short stacking energy: -546.724 Base-Backbone interact. energy: -0.248 local terms energy: -575.088056 where: bonds (distance) C4'-P energy: -97.054 bonds (distance) P-C4' energy: -92.678 flat angles C4'-P-C4' energy: -119.187 flat angles P-C4'-P energy: -85.964 tors. eta vs tors. theta energy: -180.205 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: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1881.639390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.639390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.455639 (E_RNA) where: Base-Base interactions energy: -1341.737 where: short stacking energy: -552.309 Base-Backbone interact. energy: -1.744 local terms energy: -538.974957 where: bonds (distance) C4'-P energy: -93.887 bonds (distance) P-C4' energy: -90.395 flat angles C4'-P-C4' energy: -106.261 flat angles P-C4'-P energy: -70.107 tors. eta vs tors. theta energy: -178.324 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1824.397617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.397617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.127651 (E_RNA) where: Base-Base interactions energy: -1297.677 where: short stacking energy: -512.700 Base-Backbone interact. energy: 1.660 local terms energy: -529.110483 where: bonds (distance) C4'-P energy: -90.429 bonds (distance) P-C4' energy: -96.606 flat angles C4'-P-C4' energy: -105.697 flat angles P-C4'-P energy: -77.728 tors. eta vs tors. theta energy: -158.650 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1823.948053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.948053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.389162 (E_RNA) where: Base-Base interactions energy: -1313.380 where: short stacking energy: -538.281 Base-Backbone interact. energy: -1.410 local terms energy: -510.598206 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -86.709 flat angles C4'-P-C4' energy: -113.851 flat angles P-C4'-P energy: -79.743 tors. eta vs tors. theta energy: -164.706 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1752.881778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.881778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.218260 (E_RNA) where: Base-Base interactions energy: -1242.293 where: short stacking energy: -495.854 Base-Backbone interact. energy: 0.500 local terms energy: -513.424876 where: bonds (distance) C4'-P energy: -90.081 bonds (distance) P-C4' energy: -86.813 flat angles C4'-P-C4' energy: -110.064 flat angles P-C4'-P energy: -70.574 tors. eta vs tors. theta energy: -155.892 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1762.511331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.511331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.361603 (E_RNA) where: Base-Base interactions energy: -1261.465 where: short stacking energy: -499.290 Base-Backbone interact. energy: 0.781 local terms energy: -502.677425 where: bonds (distance) C4'-P energy: -95.821 bonds (distance) P-C4' energy: -82.182 flat angles C4'-P-C4' energy: -97.970 flat angles P-C4'-P energy: -69.751 tors. eta vs tors. theta energy: -156.954 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1700.827285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.827285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.186806 (E_RNA) where: Base-Base interactions energy: -1210.471 where: short stacking energy: -479.235 Base-Backbone interact. energy: -0.560 local terms energy: -492.156237 where: bonds (distance) C4'-P energy: -88.835 bonds (distance) P-C4' energy: -92.644 flat angles C4'-P-C4' energy: -101.090 flat angles P-C4'-P energy: -64.899 tors. eta vs tors. theta energy: -144.688 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1626.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.590018 (E_RNA) where: Base-Base interactions energy: -1195.329 where: short stacking energy: -467.453 Base-Backbone interact. energy: 3.348 local terms energy: -436.609197 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -81.360 flat angles C4'-P-C4' energy: -102.666 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -135.327 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1631.161981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.161981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.118208 (E_RNA) where: Base-Base interactions energy: -1183.541 where: short stacking energy: -463.719 Base-Backbone interact. energy: -0.754 local terms energy: -448.822613 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -85.324 flat angles C4'-P-C4' energy: -80.248 flat angles P-C4'-P energy: -59.138 tors. eta vs tors. theta energy: -145.274 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1988.713361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.713361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.273965 (E_RNA) where: Base-Base interactions energy: -1432.906 where: short stacking energy: -572.914 Base-Backbone interact. energy: -1.839 local terms energy: -554.529135 where: bonds (distance) C4'-P energy: -87.680 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -122.285 flat angles P-C4'-P energy: -87.338 tors. eta vs tors. theta energy: -172.407 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1916.630021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.630021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.098564 (E_RNA) where: Base-Base interactions energy: -1381.141 where: short stacking energy: -568.914 Base-Backbone interact. energy: -0.769 local terms energy: -536.188827 where: bonds (distance) C4'-P energy: -83.533 bonds (distance) P-C4' energy: -78.452 flat angles C4'-P-C4' energy: -112.525 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -175.582 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: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1902.026601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.026601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.822061 (E_RNA) where: Base-Base interactions energy: -1353.963 where: short stacking energy: -551.446 Base-Backbone interact. energy: -1.050 local terms energy: -548.809088 where: bonds (distance) C4'-P energy: -97.368 bonds (distance) P-C4' energy: -86.419 flat angles C4'-P-C4' energy: -108.420 flat angles P-C4'-P energy: -80.292 tors. eta vs tors. theta energy: -176.311 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1816.384624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.384624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.081787 (E_RNA) where: Base-Base interactions energy: -1293.721 where: short stacking energy: -525.260 Base-Backbone interact. energy: -0.005 local terms energy: -523.355132 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -96.545 flat angles C4'-P-C4' energy: -111.739 flat angles P-C4'-P energy: -72.293 tors. eta vs tors. theta energy: -162.291 Dist. restrs. and SS energy: 0.697 (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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1800.399151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.399151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.580904 (E_RNA) where: Base-Base interactions energy: -1284.858 where: short stacking energy: -521.360 Base-Backbone interact. energy: -0.071 local terms energy: -516.651329 where: bonds (distance) C4'-P energy: -88.464 bonds (distance) P-C4' energy: -87.538 flat angles C4'-P-C4' energy: -103.696 flat angles P-C4'-P energy: -73.520 tors. eta vs tors. theta energy: -163.434 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1749.175551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.175551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.334918 (E_RNA) where: Base-Base interactions energy: -1230.027 where: short stacking energy: -479.415 Base-Backbone interact. energy: 0.529 local terms energy: -521.836738 where: bonds (distance) C4'-P energy: -85.754 bonds (distance) P-C4' energy: -85.637 flat angles C4'-P-C4' energy: -107.913 flat angles P-C4'-P energy: -84.034 tors. eta vs tors. theta energy: -158.500 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1727.073162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.073162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.790789 (E_RNA) where: Base-Base interactions energy: -1247.197 where: short stacking energy: -493.277 Base-Backbone interact. energy: -1.437 local terms energy: -481.156882 where: bonds (distance) C4'-P energy: -73.970 bonds (distance) P-C4' energy: -88.584 flat angles C4'-P-C4' energy: -105.055 flat angles P-C4'-P energy: -62.013 tors. eta vs tors. theta energy: -151.535 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1714.423168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.423168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.676711 (E_RNA) where: Base-Base interactions energy: -1253.722 where: short stacking energy: -491.108 Base-Backbone interact. energy: 3.665 local terms energy: -465.618940 where: bonds (distance) C4'-P energy: -74.869 bonds (distance) P-C4' energy: -81.536 flat angles C4'-P-C4' energy: -99.771 flat angles P-C4'-P energy: -59.201 tors. eta vs tors. theta energy: -150.242 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1634.376320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.376320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.627114 (E_RNA) where: Base-Base interactions energy: -1209.859 where: short stacking energy: -475.463 Base-Backbone interact. energy: 0.228 local terms energy: -426.996609 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -64.448 tors. eta vs tors. theta energy: -140.575 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1632.561711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.561711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.735049 (E_RNA) where: Base-Base interactions energy: -1208.314 where: short stacking energy: -456.861 Base-Backbone interact. energy: -0.460 local terms energy: -424.961229 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -99.149 flat angles P-C4'-P energy: -63.965 tors. eta vs tors. theta energy: -140.536 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1989.269195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.269195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.812133 (E_RNA) where: Base-Base interactions energy: -1430.411 where: short stacking energy: -577.667 Base-Backbone interact. energy: -1.332 local terms energy: -558.069206 where: bonds (distance) C4'-P energy: -93.547 bonds (distance) P-C4' energy: -99.288 flat angles C4'-P-C4' energy: -115.175 flat angles P-C4'-P energy: -83.331 tors. eta vs tors. theta energy: -166.728 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1887.545567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.545567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.340377 (E_RNA) where: Base-Base interactions energy: -1342.468 where: short stacking energy: -543.477 Base-Backbone interact. energy: -1.268 local terms energy: -544.603796 where: bonds (distance) C4'-P energy: -95.239 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -115.486 flat angles P-C4'-P energy: -73.638 tors. eta vs tors. theta energy: -166.931 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1912.132898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.132898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.377511 (E_RNA) where: Base-Base interactions energy: -1373.329 where: short stacking energy: -558.824 Base-Backbone interact. energy: -0.208 local terms energy: -539.840492 where: bonds (distance) C4'-P energy: -91.159 bonds (distance) P-C4' energy: -94.246 flat angles C4'-P-C4' energy: -98.145 flat angles P-C4'-P energy: -76.241 tors. eta vs tors. theta energy: -180.050 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1834.079927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.079927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.046689 (E_RNA) where: Base-Base interactions energy: -1307.697 where: short stacking energy: -515.148 Base-Backbone interact. energy: -0.210 local terms energy: -527.139508 where: bonds (distance) C4'-P energy: -88.657 bonds (distance) P-C4' energy: -91.882 flat angles C4'-P-C4' energy: -107.291 flat angles P-C4'-P energy: -78.036 tors. eta vs tors. theta energy: -161.273 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1822.586189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.586189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.737628 (E_RNA) where: Base-Base interactions energy: -1303.246 where: short stacking energy: -524.032 Base-Backbone interact. energy: -0.227 local terms energy: -521.264066 where: bonds (distance) C4'-P energy: -74.147 bonds (distance) P-C4' energy: -96.945 flat angles C4'-P-C4' energy: -108.684 flat angles P-C4'-P energy: -75.404 tors. eta vs tors. theta energy: -166.084 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1739.759931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.759931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.769839 (E_RNA) where: Base-Base interactions energy: -1250.705 where: short stacking energy: -493.600 Base-Backbone interact. energy: 0.059 local terms energy: -491.123844 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -79.560 flat angles C4'-P-C4' energy: -105.669 flat angles P-C4'-P energy: -79.415 tors. eta vs tors. theta energy: -146.893 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1738.530408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.530408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.808034 (E_RNA) where: Base-Base interactions energy: -1267.331 where: short stacking energy: -485.314 Base-Backbone interact. energy: -2.681 local terms energy: -469.796413 where: bonds (distance) C4'-P energy: -81.768 bonds (distance) P-C4' energy: -75.183 flat angles C4'-P-C4' energy: -90.644 flat angles P-C4'-P energy: -73.365 tors. eta vs tors. theta energy: -148.836 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1687.869205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.869205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.652086 (E_RNA) where: Base-Base interactions energy: -1227.086 where: short stacking energy: -487.909 Base-Backbone interact. energy: -0.155 local terms energy: -462.411096 where: bonds (distance) C4'-P energy: -91.325 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -90.338 flat angles P-C4'-P energy: -67.412 tors. eta vs tors. theta energy: -154.437 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1661.558516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.558516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.530123 (E_RNA) where: Base-Base interactions energy: -1197.463 where: short stacking energy: -477.035 Base-Backbone interact. energy: -2.192 local terms energy: -464.875162 where: bonds (distance) C4'-P energy: -74.525 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -69.295 tors. eta vs tors. theta energy: -152.335 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1629.223873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.223873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.954570 (E_RNA) where: Base-Base interactions energy: -1170.360 where: short stacking energy: -452.041 Base-Backbone interact. energy: -0.970 local terms energy: -459.625442 where: bonds (distance) C4'-P energy: -68.714 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -100.609 flat angles P-C4'-P energy: -74.757 tors. eta vs tors. theta energy: -141.875 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1981.325243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.325243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.011673 (E_RNA) where: Base-Base interactions energy: -1417.056 where: short stacking energy: -564.651 Base-Backbone interact. energy: -2.378 local terms energy: -562.577429 where: bonds (distance) C4'-P energy: -99.054 bonds (distance) P-C4' energy: -110.260 flat angles C4'-P-C4' energy: -104.026 flat angles P-C4'-P energy: -79.227 tors. eta vs tors. theta energy: -170.009 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1900.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.444156 (E_RNA) where: Base-Base interactions energy: -1346.263 where: short stacking energy: -552.683 Base-Backbone interact. energy: -0.257 local terms energy: -554.923866 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -96.361 flat angles C4'-P-C4' energy: -119.550 flat angles P-C4'-P energy: -82.744 tors. eta vs tors. theta energy: -169.109 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1892.753063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.753063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.820028 (E_RNA) where: Base-Base interactions energy: -1351.561 where: short stacking energy: -549.620 Base-Backbone interact. energy: 0.422 local terms energy: -542.680965 where: bonds (distance) C4'-P energy: -97.987 bonds (distance) P-C4' energy: -88.351 flat angles C4'-P-C4' energy: -110.393 flat angles P-C4'-P energy: -69.201 tors. eta vs tors. theta energy: -176.748 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1810.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.245232 (E_RNA) where: Base-Base interactions energy: -1306.908 where: short stacking energy: -530.679 Base-Backbone interact. energy: -0.282 local terms energy: -505.055321 where: bonds (distance) C4'-P energy: -93.855 bonds (distance) P-C4' energy: -84.562 flat angles C4'-P-C4' energy: -109.413 flat angles P-C4'-P energy: -70.835 tors. eta vs tors. theta energy: -146.391 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1781.769691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.769691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.578032 (E_RNA) where: Base-Base interactions energy: -1288.504 where: short stacking energy: -513.918 Base-Backbone interact. energy: -0.101 local terms energy: -493.972822 where: bonds (distance) C4'-P energy: -78.257 bonds (distance) P-C4' energy: -80.483 flat angles C4'-P-C4' energy: -107.582 flat angles P-C4'-P energy: -69.458 tors. eta vs tors. theta energy: -158.193 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1758.943677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.943677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.884750 (E_RNA) where: Base-Base interactions energy: -1255.337 where: short stacking energy: -498.721 Base-Backbone interact. energy: 3.383 local terms energy: -507.931287 where: bonds (distance) C4'-P energy: -90.651 bonds (distance) P-C4' energy: -94.051 flat angles C4'-P-C4' energy: -105.043 flat angles P-C4'-P energy: -66.018 tors. eta vs tors. theta energy: -152.168 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1728.466969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.466969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.215091 (E_RNA) where: Base-Base interactions energy: -1245.251 where: short stacking energy: -488.132 Base-Backbone interact. energy: 0.236 local terms energy: -485.199837 where: bonds (distance) C4'-P energy: -82.860 bonds (distance) P-C4' energy: -76.126 flat angles C4'-P-C4' energy: -102.149 flat angles P-C4'-P energy: -68.525 tors. eta vs tors. theta energy: -155.539 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1711.367639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.367639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.909246 (E_RNA) where: Base-Base interactions energy: -1235.447 where: short stacking energy: -489.413 Base-Backbone interact. energy: -0.821 local terms energy: -476.641488 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -88.513 flat angles C4'-P-C4' energy: -105.540 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -151.448 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1676.458909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.350960 (E_RNA) where: Base-Base interactions energy: -1239.853 where: short stacking energy: -482.883 Base-Backbone interact. energy: 0.127 local terms energy: -439.625356 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -89.259 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -56.845 tors. eta vs tors. theta energy: -145.096 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1633.313407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.313407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.270151 (E_RNA) where: Base-Base interactions energy: -1178.681 where: short stacking energy: -465.514 Base-Backbone interact. energy: -0.452 local terms energy: -457.137380 where: bonds (distance) C4'-P energy: -78.187 bonds (distance) P-C4' energy: -76.895 flat angles C4'-P-C4' energy: -99.896 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -144.748 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1973.451103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.451103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.273345 (E_RNA) where: Base-Base interactions energy: -1413.675 where: short stacking energy: -583.581 Base-Backbone interact. energy: -1.354 local terms energy: -559.243781 where: bonds (distance) C4'-P energy: -90.819 bonds (distance) P-C4' energy: -96.831 flat angles C4'-P-C4' energy: -117.006 flat angles P-C4'-P energy: -84.813 tors. eta vs tors. theta energy: -169.775 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1915.578345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.578345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.331217 (E_RNA) where: Base-Base interactions energy: -1353.529 where: short stacking energy: -553.889 Base-Backbone interact. energy: 3.351 local terms energy: -566.154163 where: bonds (distance) C4'-P energy: -89.784 bonds (distance) P-C4' energy: -93.461 flat angles C4'-P-C4' energy: -120.516 flat angles P-C4'-P energy: -83.712 tors. eta vs tors. theta energy: -178.680 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1859.130195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.130195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.646407 (E_RNA) where: Base-Base interactions energy: -1327.865 where: short stacking energy: -536.624 Base-Backbone interact. energy: -0.380 local terms energy: -532.401681 where: bonds (distance) C4'-P energy: -84.157 bonds (distance) P-C4' energy: -98.515 flat angles C4'-P-C4' energy: -108.471 flat angles P-C4'-P energy: -70.699 tors. eta vs tors. theta energy: -170.559 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1839.873737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.873737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.233469 (E_RNA) where: Base-Base interactions energy: -1311.695 where: short stacking energy: -518.170 Base-Backbone interact. energy: 3.080 local terms energy: -532.618636 where: bonds (distance) C4'-P energy: -90.000 bonds (distance) P-C4' energy: -99.629 flat angles C4'-P-C4' energy: -108.789 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -164.515 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1788.403739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.322086 (E_RNA) where: Base-Base interactions energy: -1262.297 where: short stacking energy: -514.378 Base-Backbone interact. energy: -0.849 local terms energy: -527.177016 where: bonds (distance) C4'-P energy: -92.965 bonds (distance) P-C4' energy: -81.708 flat angles C4'-P-C4' energy: -117.631 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -158.743 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1764.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.654832 (E_RNA) where: Base-Base interactions energy: -1263.361 where: short stacking energy: -502.285 Base-Backbone interact. energy: 0.651 local terms energy: -502.944552 where: bonds (distance) C4'-P energy: -77.829 bonds (distance) P-C4' energy: -81.050 flat angles C4'-P-C4' energy: -110.220 flat angles P-C4'-P energy: -75.686 tors. eta vs tors. theta energy: -158.159 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1725.327412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.327412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.186899 (E_RNA) where: Base-Base interactions energy: -1227.736 where: short stacking energy: -489.179 Base-Backbone interact. energy: -0.079 local terms energy: -498.371842 where: bonds (distance) C4'-P energy: -93.100 bonds (distance) P-C4' energy: -78.021 flat angles C4'-P-C4' energy: -103.345 flat angles P-C4'-P energy: -76.608 tors. eta vs tors. theta energy: -147.297 Dist. restrs. and SS energy: 0.859 (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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1697.119383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.119383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.215659 (E_RNA) where: Base-Base interactions energy: -1224.178 where: short stacking energy: -488.427 Base-Backbone interact. energy: 1.358 local terms energy: -477.395699 where: bonds (distance) C4'-P energy: -85.024 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -98.407 flat angles P-C4'-P energy: -66.838 tors. eta vs tors. theta energy: -150.686 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1669.867297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.867297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.409732 (E_RNA) where: Base-Base interactions energy: -1192.498 where: short stacking energy: -462.407 Base-Backbone interact. energy: 1.066 local terms energy: -480.977480 where: bonds (distance) C4'-P energy: -72.901 bonds (distance) P-C4' energy: -90.620 flat angles C4'-P-C4' energy: -103.391 flat angles P-C4'-P energy: -67.527 tors. eta vs tors. theta energy: -146.539 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1630.098641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.098641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.551723 (E_RNA) where: Base-Base interactions energy: -1186.030 where: short stacking energy: -457.674 Base-Backbone interact. energy: -0.813 local terms energy: -444.709117 where: bonds (distance) C4'-P energy: -66.591 bonds (distance) P-C4' energy: -71.221 flat angles C4'-P-C4' energy: -94.729 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -137.836 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1957.320871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.320871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.067000 (E_RNA) where: Base-Base interactions energy: -1380.287 where: short stacking energy: -573.053 Base-Backbone interact. energy: -0.295 local terms energy: -577.484616 where: bonds (distance) C4'-P energy: -95.135 bonds (distance) P-C4' energy: -100.941 flat angles C4'-P-C4' energy: -121.562 flat angles P-C4'-P energy: -87.938 tors. eta vs tors. theta energy: -171.908 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1929.407764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.407764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.525865 (E_RNA) where: Base-Base interactions energy: -1381.809 where: short stacking energy: -552.621 Base-Backbone interact. energy: -1.621 local terms energy: -547.095593 where: bonds (distance) C4'-P energy: -92.200 bonds (distance) P-C4' energy: -98.777 flat angles C4'-P-C4' energy: -116.030 flat angles P-C4'-P energy: -73.763 tors. eta vs tors. theta energy: -166.326 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1861.721841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.721841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.900540 (E_RNA) where: Base-Base interactions energy: -1316.471 where: short stacking energy: -513.557 Base-Backbone interact. energy: -1.523 local terms energy: -544.907124 where: bonds (distance) C4'-P energy: -93.770 bonds (distance) P-C4' energy: -98.040 flat angles C4'-P-C4' energy: -110.009 flat angles P-C4'-P energy: -83.487 tors. eta vs tors. theta energy: -159.601 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1836.188281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.188281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.441893 (E_RNA) where: Base-Base interactions energy: -1311.811 where: short stacking energy: -534.310 Base-Backbone interact. energy: -0.054 local terms energy: -525.577085 where: bonds (distance) C4'-P energy: -86.701 bonds (distance) P-C4' energy: -91.704 flat angles C4'-P-C4' energy: -107.451 flat angles P-C4'-P energy: -79.833 tors. eta vs tors. theta energy: -159.888 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1772.627432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.627432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.027956 (E_RNA) where: Base-Base interactions energy: -1256.586 where: short stacking energy: -494.025 Base-Backbone interact. energy: -0.939 local terms energy: -516.502713 where: bonds (distance) C4'-P energy: -83.470 bonds (distance) P-C4' energy: -86.989 flat angles C4'-P-C4' energy: -113.837 flat angles P-C4'-P energy: -78.314 tors. eta vs tors. theta energy: -153.892 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1764.155358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.155358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.893790 (E_RNA) where: Base-Base interactions energy: -1250.376 where: short stacking energy: -506.748 Base-Backbone interact. energy: -0.619 local terms energy: -514.898740 where: bonds (distance) C4'-P energy: -89.664 bonds (distance) P-C4' energy: -90.091 flat angles C4'-P-C4' energy: -109.321 flat angles P-C4'-P energy: -67.447 tors. eta vs tors. theta energy: -158.376 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1711.769018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.769018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.743850 (E_RNA) where: Base-Base interactions energy: -1218.346 where: short stacking energy: -482.694 Base-Backbone interact. energy: 1.723 local terms energy: -498.120892 where: bonds (distance) C4'-P energy: -93.260 bonds (distance) P-C4' energy: -85.152 flat angles C4'-P-C4' energy: -105.310 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -147.867 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1700.911687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.911687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.298693 (E_RNA) where: Base-Base interactions energy: -1235.805 where: short stacking energy: -490.398 Base-Backbone interact. energy: -0.124 local terms energy: -467.369264 where: bonds (distance) C4'-P energy: -78.393 bonds (distance) P-C4' energy: -73.063 flat angles C4'-P-C4' energy: -103.477 flat angles P-C4'-P energy: -59.637 tors. eta vs tors. theta energy: -152.801 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1663.076955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.076955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.227502 (E_RNA) where: Base-Base interactions energy: -1201.318 where: short stacking energy: -456.860 Base-Backbone interact. energy: -1.251 local terms energy: -461.659090 where: bonds (distance) C4'-P energy: -87.793 bonds (distance) P-C4' energy: -79.918 flat angles C4'-P-C4' energy: -95.424 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -144.962 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1645.043882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.043882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.682069 (E_RNA) where: Base-Base interactions energy: -1194.207 where: short stacking energy: -487.435 Base-Backbone interact. energy: 4.820 local terms energy: -458.294314 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -100.177 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -155.992 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1959.474392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.474392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.368517 (E_RNA) where: Base-Base interactions energy: -1404.635 where: short stacking energy: -571.473 Base-Backbone interact. energy: -0.082 local terms energy: -555.651489 where: bonds (distance) C4'-P energy: -85.450 bonds (distance) P-C4' energy: -94.816 flat angles C4'-P-C4' energy: -120.530 flat angles P-C4'-P energy: -76.723 tors. eta vs tors. theta energy: -178.133 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1924.197663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.197663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.754874 (E_RNA) where: Base-Base interactions energy: -1371.741 where: short stacking energy: -527.260 Base-Backbone interact. energy: -0.804 local terms energy: -552.210367 where: bonds (distance) C4'-P energy: -90.640 bonds (distance) P-C4' energy: -95.159 flat angles C4'-P-C4' energy: -111.496 flat angles P-C4'-P energy: -88.574 tors. eta vs tors. theta energy: -166.342 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1854.201836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.201836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.876077 (E_RNA) where: Base-Base interactions energy: -1327.489 where: short stacking energy: -525.711 Base-Backbone interact. energy: -0.899 local terms energy: -526.488644 where: bonds (distance) C4'-P energy: -88.459 bonds (distance) P-C4' energy: -98.331 flat angles C4'-P-C4' energy: -108.827 flat angles P-C4'-P energy: -70.174 tors. eta vs tors. theta energy: -160.698 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1802.565089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.565089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.027187 (E_RNA) where: Base-Base interactions energy: -1308.056 where: short stacking energy: -535.414 Base-Backbone interact. energy: -0.675 local terms energy: -495.295871 where: bonds (distance) C4'-P energy: -81.619 bonds (distance) P-C4' energy: -81.310 flat angles C4'-P-C4' energy: -111.145 flat angles P-C4'-P energy: -71.420 tors. eta vs tors. theta energy: -149.802 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1792.632721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.632721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.595162 (E_RNA) where: Base-Base interactions energy: -1263.178 where: short stacking energy: -512.930 Base-Backbone interact. energy: 0.477 local terms energy: -530.894123 where: bonds (distance) C4'-P energy: -93.955 bonds (distance) P-C4' energy: -96.715 flat angles C4'-P-C4' energy: -105.528 flat angles P-C4'-P energy: -67.683 tors. eta vs tors. theta energy: -167.013 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1751.254277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.254277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.887390 (E_RNA) where: Base-Base interactions energy: -1244.709 where: short stacking energy: -499.136 Base-Backbone interact. energy: 1.362 local terms energy: -508.540292 where: bonds (distance) C4'-P energy: -83.105 bonds (distance) P-C4' energy: -88.274 flat angles C4'-P-C4' energy: -106.512 flat angles P-C4'-P energy: -75.538 tors. eta vs tors. theta energy: -155.111 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1750.462394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.462394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.532488 (E_RNA) where: Base-Base interactions energy: -1250.006 where: short stacking energy: -491.614 Base-Backbone interact. energy: -0.828 local terms energy: -500.698527 where: bonds (distance) C4'-P energy: -87.575 bonds (distance) P-C4' energy: -84.248 flat angles C4'-P-C4' energy: -99.590 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -157.942 Dist. restrs. and SS energy: 1.070 (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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1689.344117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.344117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.701912 (E_RNA) where: Base-Base interactions energy: -1212.069 where: short stacking energy: -469.424 Base-Backbone interact. energy: -0.305 local terms energy: -478.327958 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -87.794 flat angles C4'-P-C4' energy: -100.016 flat angles P-C4'-P energy: -61.534 tors. eta vs tors. theta energy: -147.893 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1652.549098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.549098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.460323 (E_RNA) where: Base-Base interactions energy: -1186.476 where: short stacking energy: -479.971 Base-Backbone interact. energy: -1.612 local terms energy: -466.371445 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -73.855 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -67.768 tors. eta vs tors. theta energy: -154.208 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1652.151778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.151778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.756709 (E_RNA) where: Base-Base interactions energy: -1212.939 where: short stacking energy: -466.552 Base-Backbone interact. energy: -0.476 local terms energy: -440.341517 where: bonds (distance) C4'-P energy: -72.890 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -96.991 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -138.489 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1959.152881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.152881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.902060 (E_RNA) where: Base-Base interactions energy: -1383.249 where: short stacking energy: -573.272 Base-Backbone interact. energy: -0.351 local terms energy: -576.301978 where: bonds (distance) C4'-P energy: -95.224 bonds (distance) P-C4' energy: -101.403 flat angles C4'-P-C4' energy: -118.844 flat angles P-C4'-P energy: -87.668 tors. eta vs tors. theta energy: -173.162 Dist. restrs. and SS energy: 0.749 (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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1932.314600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.314600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.525132 (E_RNA) where: Base-Base interactions energy: -1387.810 where: short stacking energy: -568.810 Base-Backbone interact. energy: -0.598 local terms energy: -545.116392 where: bonds (distance) C4'-P energy: -94.184 bonds (distance) P-C4' energy: -90.061 flat angles C4'-P-C4' energy: -111.502 flat angles P-C4'-P energy: -84.116 tors. eta vs tors. theta energy: -165.254 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1820.876000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.876000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.562792 (E_RNA) where: Base-Base interactions energy: -1296.549 where: short stacking energy: -511.379 Base-Backbone interact. energy: -1.907 local terms energy: -524.106779 where: bonds (distance) C4'-P energy: -94.043 bonds (distance) P-C4' energy: -77.249 flat angles C4'-P-C4' energy: -117.721 flat angles P-C4'-P energy: -80.284 tors. eta vs tors. theta energy: -154.810 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1806.846334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.846334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.668760 (E_RNA) where: Base-Base interactions energy: -1293.346 where: short stacking energy: -518.393 Base-Backbone interact. energy: -0.133 local terms energy: -514.190267 where: bonds (distance) C4'-P energy: -83.355 bonds (distance) P-C4' energy: -93.362 flat angles C4'-P-C4' energy: -109.149 flat angles P-C4'-P energy: -69.560 tors. eta vs tors. theta energy: -158.764 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1779.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.238924 (E_RNA) where: Base-Base interactions energy: -1278.748 where: short stacking energy: -507.502 Base-Backbone interact. energy: -1.173 local terms energy: -500.318108 where: bonds (distance) C4'-P energy: -82.545 bonds (distance) P-C4' energy: -79.410 flat angles C4'-P-C4' energy: -103.660 flat angles P-C4'-P energy: -75.219 tors. eta vs tors. theta energy: -159.484 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1746.250678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.250678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.249503 (E_RNA) where: Base-Base interactions energy: -1255.391 where: short stacking energy: -501.694 Base-Backbone interact. energy: -2.318 local terms energy: -489.540491 where: bonds (distance) C4'-P energy: -75.832 bonds (distance) P-C4' energy: -79.899 flat angles C4'-P-C4' energy: -102.327 flat angles P-C4'-P energy: -76.088 tors. eta vs tors. theta energy: -155.394 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1712.471846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.471846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.243100 (E_RNA) where: Base-Base interactions energy: -1233.352 where: short stacking energy: -485.561 Base-Backbone interact. energy: -0.041 local terms energy: -480.850228 where: bonds (distance) C4'-P energy: -89.104 bonds (distance) P-C4' energy: -87.479 flat angles C4'-P-C4' energy: -91.145 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -153.742 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1700.002754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.002754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.645352 (E_RNA) where: Base-Base interactions energy: -1224.090 where: short stacking energy: -474.549 Base-Backbone interact. energy: -0.639 local terms energy: -475.916575 where: bonds (distance) C4'-P energy: -86.828 bonds (distance) P-C4' energy: -84.646 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -71.895 tors. eta vs tors. theta energy: -144.778 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1651.068983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.068983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.945064 (E_RNA) where: Base-Base interactions energy: -1209.223 where: short stacking energy: -488.920 Base-Backbone interact. energy: -0.768 local terms energy: -442.953393 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -76.123 flat angles C4'-P-C4' energy: -102.375 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -143.958 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1643.273948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.273948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.221698 (E_RNA) where: Base-Base interactions energy: -1184.350 where: short stacking energy: -461.184 Base-Backbone interact. energy: 0.835 local terms energy: -460.707311 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -79.975 flat angles C4'-P-C4' energy: -105.315 flat angles P-C4'-P energy: -62.258 tors. eta vs tors. theta energy: -138.818 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1974.683499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.683499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.549804 (E_RNA) where: Base-Base interactions energy: -1396.118 where: short stacking energy: -571.358 Base-Backbone interact. energy: -0.158 local terms energy: -579.273537 where: bonds (distance) C4'-P energy: -90.166 bonds (distance) P-C4' energy: -104.019 flat angles C4'-P-C4' energy: -122.069 flat angles P-C4'-P energy: -90.645 tors. eta vs tors. theta energy: -172.375 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1921.751488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.751488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.097835 (E_RNA) where: Base-Base interactions energy: -1377.717 where: short stacking energy: -555.218 Base-Backbone interact. energy: -1.515 local terms energy: -543.865361 where: bonds (distance) C4'-P energy: -98.550 bonds (distance) P-C4' energy: -86.764 flat angles C4'-P-C4' energy: -105.486 flat angles P-C4'-P energy: -83.150 tors. eta vs tors. theta energy: -169.915 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1853.650487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.650487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.707256 (E_RNA) where: Base-Base interactions energy: -1332.076 where: short stacking energy: -529.126 Base-Backbone interact. energy: -0.522 local terms energy: -522.108946 where: bonds (distance) C4'-P energy: -88.765 bonds (distance) P-C4' energy: -87.894 flat angles C4'-P-C4' energy: -111.153 flat angles P-C4'-P energy: -77.515 tors. eta vs tors. theta energy: -156.782 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1819.236127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.236127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.435304 (E_RNA) where: Base-Base interactions energy: -1291.078 where: short stacking energy: -517.384 Base-Backbone interact. energy: 1.720 local terms energy: -531.077302 where: bonds (distance) C4'-P energy: -82.399 bonds (distance) P-C4' energy: -96.809 flat angles C4'-P-C4' energy: -116.505 flat angles P-C4'-P energy: -78.311 tors. eta vs tors. theta energy: -157.053 Dist. restrs. and SS energy: 1.199 (S_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: 351 Temperature: 1.100000 Total energy: -1767.933282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.933282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.042507 (E_RNA) where: Base-Base interactions energy: -1260.744 where: short stacking energy: -499.071 Base-Backbone interact. energy: -0.146 local terms energy: -508.152986 where: bonds (distance) C4'-P energy: -89.750 bonds (distance) P-C4' energy: -92.726 flat angles C4'-P-C4' energy: -107.128 flat angles P-C4'-P energy: -72.590 tors. eta vs tors. theta energy: -145.959 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1748.367325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.367325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.476159 (E_RNA) where: Base-Base interactions energy: -1264.120 where: short stacking energy: -503.284 Base-Backbone interact. energy: -0.016 local terms energy: -486.339377 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -89.248 flat angles C4'-P-C4' energy: -108.112 flat angles P-C4'-P energy: -67.265 tors. eta vs tors. theta energy: -155.351 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1718.605187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.605187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.966263 (E_RNA) where: Base-Base interactions energy: -1233.718 where: short stacking energy: -508.194 Base-Backbone interact. energy: -0.393 local terms energy: -486.854571 where: bonds (distance) C4'-P energy: -75.505 bonds (distance) P-C4' energy: -91.609 flat angles C4'-P-C4' energy: -99.313 flat angles P-C4'-P energy: -69.548 tors. eta vs tors. theta energy: -150.878 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1678.015521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.015521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.102844 (E_RNA) where: Base-Base interactions energy: -1205.572 where: short stacking energy: -469.341 Base-Backbone interact. energy: -1.534 local terms energy: -471.996742 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -111.492 flat angles P-C4'-P energy: -65.476 tors. eta vs tors. theta energy: -149.987 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1646.051145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.051145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.999987 (E_RNA) where: Base-Base interactions energy: -1173.461 where: short stacking energy: -444.596 Base-Backbone interact. energy: -1.155 local terms energy: -474.383476 where: bonds (distance) C4'-P energy: -81.599 bonds (distance) P-C4' energy: -90.402 flat angles C4'-P-C4' energy: -101.105 flat angles P-C4'-P energy: -64.635 tors. eta vs tors. theta energy: -136.642 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1658.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.904471 (E_RNA) where: Base-Base interactions energy: -1214.064 where: short stacking energy: -486.845 Base-Backbone interact. energy: -1.300 local terms energy: -445.540409 where: bonds (distance) C4'-P energy: -77.258 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -90.305 flat angles P-C4'-P energy: -58.732 tors. eta vs tors. theta energy: -145.321 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1966.161188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.161188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.778055 (E_RNA) where: Base-Base interactions energy: -1410.957 where: short stacking energy: -570.581 Base-Backbone interact. energy: 0.273 local terms energy: -556.093446 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -98.526 flat angles C4'-P-C4' energy: -120.269 flat angles P-C4'-P energy: -73.997 tors. eta vs tors. theta energy: -166.704 Dist. restrs. and SS energy: 0.617 (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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1914.010854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.010854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.808228 (E_RNA) where: Base-Base interactions energy: -1345.306 where: short stacking energy: -547.980 Base-Backbone interact. energy: -0.182 local terms energy: -569.321094 where: bonds (distance) C4'-P energy: -101.228 bonds (distance) P-C4' energy: -93.580 flat angles C4'-P-C4' energy: -117.927 flat angles P-C4'-P energy: -84.207 tors. eta vs tors. theta energy: -172.378 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1863.117629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.117629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.164215 (E_RNA) where: Base-Base interactions energy: -1317.144 where: short stacking energy: -532.640 Base-Backbone interact. energy: -0.446 local terms energy: -546.574079 where: bonds (distance) C4'-P energy: -100.431 bonds (distance) P-C4' energy: -102.105 flat angles C4'-P-C4' energy: -109.110 flat angles P-C4'-P energy: -67.326 tors. eta vs tors. theta energy: -167.602 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1868.676900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.676900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.821590 (E_RNA) where: Base-Base interactions energy: -1335.113 where: short stacking energy: -532.491 Base-Backbone interact. energy: -0.809 local terms energy: -533.899575 where: bonds (distance) C4'-P energy: -89.669 bonds (distance) P-C4' energy: -98.180 flat angles C4'-P-C4' energy: -108.814 flat angles P-C4'-P energy: -74.343 tors. eta vs tors. theta energy: -162.895 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1771.214227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.214227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.813314 (E_RNA) where: Base-Base interactions energy: -1288.000 where: short stacking energy: -516.250 Base-Backbone interact. energy: 0.232 local terms energy: -485.045734 where: bonds (distance) C4'-P energy: -86.379 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -93.691 flat angles P-C4'-P energy: -67.923 tors. eta vs tors. theta energy: -158.030 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1748.214176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.214176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.412344 (E_RNA) where: Base-Base interactions energy: -1266.608 where: short stacking energy: -509.165 Base-Backbone interact. energy: 2.617 local terms energy: -486.421346 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -75.880 flat angles C4'-P-C4' energy: -100.226 flat angles P-C4'-P energy: -77.663 tors. eta vs tors. theta energy: -158.558 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1726.652490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.652490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.779615 (E_RNA) where: Base-Base interactions energy: -1238.881 where: short stacking energy: -493.062 Base-Backbone interact. energy: 0.069 local terms energy: -488.967774 where: bonds (distance) C4'-P energy: -76.179 bonds (distance) P-C4' energy: -91.042 flat angles C4'-P-C4' energy: -100.676 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -147.582 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1693.911072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.911072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.214668 (E_RNA) where: Base-Base interactions energy: -1221.913 where: short stacking energy: -470.995 Base-Backbone interact. energy: -0.837 local terms energy: -473.465187 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -85.609 flat angles C4'-P-C4' energy: -99.502 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -151.915 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1674.965999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.965999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.318786 (E_RNA) where: Base-Base interactions energy: -1208.213 where: short stacking energy: -480.546 Base-Backbone interact. energy: -1.077 local terms energy: -467.029105 where: bonds (distance) C4'-P energy: -81.103 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -106.799 flat angles P-C4'-P energy: -75.583 tors. eta vs tors. theta energy: -137.165 Dist. restrs. and SS energy: 1.353 (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: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1637.412168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.412168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.662452 (E_RNA) where: Base-Base interactions energy: -1180.146 where: short stacking energy: -458.350 Base-Backbone interact. energy: -0.510 local terms energy: -461.006061 where: bonds (distance) C4'-P energy: -75.440 bonds (distance) P-C4' energy: -78.001 flat angles C4'-P-C4' energy: -104.779 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -142.991 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1954.560396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.560396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.369598 (E_RNA) where: Base-Base interactions energy: -1399.979 where: short stacking energy: -564.092 Base-Backbone interact. energy: -1.692 local terms energy: -553.698977 where: bonds (distance) C4'-P energy: -87.831 bonds (distance) P-C4' energy: -102.516 flat angles C4'-P-C4' energy: -115.334 flat angles P-C4'-P energy: -72.827 tors. eta vs tors. theta energy: -175.191 Dist. restrs. and SS energy: 0.809 (S_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: 353 Temperature: 0.950000 Total energy: -1895.597454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.597454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.699911 (E_RNA) where: Base-Base interactions energy: -1346.332 where: short stacking energy: -536.143 Base-Backbone interact. energy: 0.399 local terms energy: -550.766405 where: bonds (distance) C4'-P energy: -97.939 bonds (distance) P-C4' energy: -98.184 flat angles C4'-P-C4' energy: -108.400 flat angles P-C4'-P energy: -78.436 tors. eta vs tors. theta energy: -167.808 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1880.796606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.796606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.693983 (E_RNA) where: Base-Base interactions energy: -1327.018 where: short stacking energy: -533.003 Base-Backbone interact. energy: -0.179 local terms energy: -554.497608 where: bonds (distance) C4'-P energy: -89.512 bonds (distance) P-C4' energy: -99.022 flat angles C4'-P-C4' energy: -113.036 flat angles P-C4'-P energy: -87.714 tors. eta vs tors. theta energy: -165.213 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1863.229659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.229659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.637915 (E_RNA) where: Base-Base interactions energy: -1317.580 where: short stacking energy: -528.431 Base-Backbone interact. energy: 2.039 local terms energy: -549.097087 where: bonds (distance) C4'-P energy: -85.719 bonds (distance) P-C4' energy: -98.411 flat angles C4'-P-C4' energy: -113.099 flat angles P-C4'-P energy: -89.531 tors. eta vs tors. theta energy: -162.337 Dist. restrs. and SS energy: 1.408 (S_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: 353 Temperature: 1.100000 Total energy: -1807.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.854194 (E_RNA) where: Base-Base interactions energy: -1278.236 where: short stacking energy: -508.027 Base-Backbone interact. energy: -0.066 local terms energy: -530.552558 where: bonds (distance) C4'-P energy: -97.963 bonds (distance) P-C4' energy: -94.248 flat angles C4'-P-C4' energy: -104.956 flat angles P-C4'-P energy: -73.590 tors. eta vs tors. theta energy: -159.797 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1741.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.016823 (E_RNA) where: Base-Base interactions energy: -1255.300 where: short stacking energy: -504.200 Base-Backbone interact. energy: -0.599 local terms energy: -487.117955 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -83.424 flat angles C4'-P-C4' energy: -98.364 flat angles P-C4'-P energy: -72.810 tors. eta vs tors. theta energy: -156.480 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1739.838857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.838857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.408316 (E_RNA) where: Base-Base interactions energy: -1266.675 where: short stacking energy: -511.060 Base-Backbone interact. energy: 0.930 local terms energy: -475.663916 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -67.535 flat angles C4'-P-C4' energy: -101.014 flat angles P-C4'-P energy: -68.528 tors. eta vs tors. theta energy: -160.490 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1691.915420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.915420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.731194 (E_RNA) where: Base-Base interactions energy: -1227.634 where: short stacking energy: -489.004 Base-Backbone interact. energy: -0.368 local terms energy: -465.729193 where: bonds (distance) C4'-P energy: -83.293 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -94.396 flat angles P-C4'-P energy: -70.914 tors. eta vs tors. theta energy: -148.635 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1662.904169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.904169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.318892 (E_RNA) where: Base-Base interactions energy: -1212.629 where: short stacking energy: -470.878 Base-Backbone interact. energy: -1.619 local terms energy: -450.071708 where: bonds (distance) C4'-P energy: -69.848 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -105.381 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -143.907 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1625.713599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.713599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.091756 (E_RNA) where: Base-Base interactions energy: -1187.379 where: short stacking energy: -462.859 Base-Backbone interact. energy: -0.296 local terms energy: -440.416767 where: bonds (distance) C4'-P energy: -79.901 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -91.559 flat angles P-C4'-P energy: -68.083 tors. eta vs tors. theta energy: -142.491 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1970.196853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.196853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.980494 (E_RNA) where: Base-Base interactions energy: -1403.194 where: short stacking energy: -567.449 Base-Backbone interact. energy: -1.144 local terms energy: -566.642530 where: bonds (distance) C4'-P energy: -96.765 bonds (distance) P-C4' energy: -96.807 flat angles C4'-P-C4' energy: -125.184 flat angles P-C4'-P energy: -74.908 tors. eta vs tors. theta energy: -172.978 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1927.441807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.441807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.484406 (E_RNA) where: Base-Base interactions energy: -1360.652 where: short stacking energy: -550.373 Base-Backbone interact. energy: -0.179 local terms energy: -567.653971 where: bonds (distance) C4'-P energy: -85.201 bonds (distance) P-C4' energy: -108.184 flat angles C4'-P-C4' energy: -114.469 flat angles P-C4'-P energy: -91.090 tors. eta vs tors. theta energy: -168.711 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1844.106537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.106537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.731418 (E_RNA) where: Base-Base interactions energy: -1300.821 where: short stacking energy: -532.377 Base-Backbone interact. energy: -0.967 local terms energy: -542.942966 where: bonds (distance) C4'-P energy: -92.808 bonds (distance) P-C4' energy: -97.867 flat angles C4'-P-C4' energy: -110.828 flat angles P-C4'-P energy: -78.189 tors. eta vs tors. theta energy: -163.251 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1839.923558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.923558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.420677 (E_RNA) where: Base-Base interactions energy: -1311.028 where: short stacking energy: -529.805 Base-Backbone interact. energy: -0.797 local terms energy: -529.594774 where: bonds (distance) C4'-P energy: -91.832 bonds (distance) P-C4' energy: -86.963 flat angles C4'-P-C4' energy: -113.223 flat angles P-C4'-P energy: -71.919 tors. eta vs tors. theta energy: -165.658 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1798.805983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.805983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.688393 (E_RNA) where: Base-Base interactions energy: -1290.693 where: short stacking energy: -521.975 Base-Backbone interact. energy: -0.975 local terms energy: -508.020626 where: bonds (distance) C4'-P energy: -83.154 bonds (distance) P-C4' energy: -86.598 flat angles C4'-P-C4' energy: -104.156 flat angles P-C4'-P energy: -73.457 tors. eta vs tors. theta energy: -160.657 Dist. restrs. and SS energy: 0.882 (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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1754.073565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.073565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.892780 (E_RNA) where: Base-Base interactions energy: -1268.286 where: short stacking energy: -515.521 Base-Backbone interact. energy: -0.538 local terms energy: -487.068992 where: bonds (distance) C4'-P energy: -75.654 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -104.880 flat angles P-C4'-P energy: -66.179 tors. eta vs tors. theta energy: -156.249 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1765.757125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.757125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.660854 (E_RNA) where: Base-Base interactions energy: -1250.584 where: short stacking energy: -496.629 Base-Backbone interact. energy: -1.457 local terms energy: -514.620332 where: bonds (distance) C4'-P energy: -85.844 bonds (distance) P-C4' energy: -94.997 flat angles C4'-P-C4' energy: -112.585 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -154.564 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1697.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.070888 (E_RNA) where: Base-Base interactions energy: -1229.280 where: short stacking energy: -486.708 Base-Backbone interact. energy: -0.168 local terms energy: -472.622752 where: bonds (distance) C4'-P energy: -79.506 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -90.218 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -156.442 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1657.850628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.850628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.569886 (E_RNA) where: Base-Base interactions energy: -1194.597 where: short stacking energy: -471.854 Base-Backbone interact. energy: -0.454 local terms energy: -465.518136 where: bonds (distance) C4'-P energy: -77.102 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -72.498 tors. eta vs tors. theta energy: -141.314 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1671.409940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.409940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.173973 (E_RNA) where: Base-Base interactions energy: -1199.827 where: short stacking energy: -473.520 Base-Backbone interact. energy: 1.356 local terms energy: -475.703759 where: bonds (distance) C4'-P energy: -81.169 bonds (distance) P-C4' energy: -88.411 flat angles C4'-P-C4' energy: -95.286 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -148.584 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1959.364836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.364836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.470974 (E_RNA) where: Base-Base interactions energy: -1402.564 where: short stacking energy: -567.188 Base-Backbone interact. energy: -1.305 local terms energy: -556.602503 where: bonds (distance) C4'-P energy: -96.945 bonds (distance) P-C4' energy: -93.811 flat angles C4'-P-C4' energy: -116.919 flat angles P-C4'-P energy: -75.232 tors. eta vs tors. theta energy: -173.696 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1923.652494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.652494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.974239 (E_RNA) where: Base-Base interactions energy: -1370.484 where: short stacking energy: -563.448 Base-Backbone interact. energy: -0.234 local terms energy: -554.255641 where: bonds (distance) C4'-P energy: -89.746 bonds (distance) P-C4' energy: -93.975 flat angles C4'-P-C4' energy: -114.949 flat angles P-C4'-P energy: -83.209 tors. eta vs tors. theta energy: -172.377 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1856.781892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.781892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.102500 (E_RNA) where: Base-Base interactions energy: -1312.445 where: short stacking energy: -538.216 Base-Backbone interact. energy: -0.675 local terms energy: -544.982693 where: bonds (distance) C4'-P energy: -91.390 bonds (distance) P-C4' energy: -102.182 flat angles C4'-P-C4' energy: -103.984 flat angles P-C4'-P energy: -82.037 tors. eta vs tors. theta energy: -165.390 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1814.599598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.599598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.742869 (E_RNA) where: Base-Base interactions energy: -1298.628 where: short stacking energy: -517.916 Base-Backbone interact. energy: -0.249 local terms energy: -516.865974 where: bonds (distance) C4'-P energy: -88.648 bonds (distance) P-C4' energy: -84.693 flat angles C4'-P-C4' energy: -108.023 flat angles P-C4'-P energy: -72.489 tors. eta vs tors. theta energy: -163.013 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1789.264201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.264201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.510915 (E_RNA) where: Base-Base interactions energy: -1265.777 where: short stacking energy: -496.146 Base-Backbone interact. energy: -0.339 local terms energy: -524.394111 where: bonds (distance) C4'-P energy: -90.773 bonds (distance) P-C4' energy: -91.957 flat angles C4'-P-C4' energy: -109.851 flat angles P-C4'-P energy: -78.265 tors. eta vs tors. theta energy: -153.549 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1727.762172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.762172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.319892 (E_RNA) where: Base-Base interactions energy: -1223.650 where: short stacking energy: -460.951 Base-Backbone interact. energy: 0.402 local terms energy: -506.071968 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -95.982 flat angles C4'-P-C4' energy: -105.621 flat angles P-C4'-P energy: -70.126 tors. eta vs tors. theta energy: -146.621 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1761.287409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.287409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.308756 (E_RNA) where: Base-Base interactions energy: -1271.520 where: short stacking energy: -506.974 Base-Backbone interact. energy: -0.435 local terms energy: -490.353965 where: bonds (distance) C4'-P energy: -83.893 bonds (distance) P-C4' energy: -74.055 flat angles C4'-P-C4' energy: -100.486 flat angles P-C4'-P energy: -75.299 tors. eta vs tors. theta energy: -156.620 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1692.164671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.164671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.653371 (E_RNA) where: Base-Base interactions energy: -1236.025 where: short stacking energy: -492.660 Base-Backbone interact. energy: 1.815 local terms energy: -461.442844 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -85.409 flat angles C4'-P-C4' energy: -99.603 flat angles P-C4'-P energy: -66.670 tors. eta vs tors. theta energy: -151.415 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1673.981091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.981091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.082571 (E_RNA) where: Base-Base interactions energy: -1199.063 where: short stacking energy: -465.293 Base-Backbone interact. energy: -1.889 local terms energy: -474.130760 where: bonds (distance) C4'-P energy: -77.206 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -102.989 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -154.861 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1640.877021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.877021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.283848 (E_RNA) where: Base-Base interactions energy: -1181.853 where: short stacking energy: -452.522 Base-Backbone interact. energy: -2.577 local terms energy: -461.853231 where: bonds (distance) C4'-P energy: -78.634 bonds (distance) P-C4' energy: -77.570 flat angles C4'-P-C4' energy: -96.751 flat angles P-C4'-P energy: -64.616 tors. eta vs tors. theta energy: -144.282 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1964.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.186814 (E_RNA) where: Base-Base interactions energy: -1391.909 where: short stacking energy: -567.829 Base-Backbone interact. energy: 0.222 local terms energy: -573.500068 where: bonds (distance) C4'-P energy: -103.556 bonds (distance) P-C4' energy: -99.433 flat angles C4'-P-C4' energy: -116.866 flat angles P-C4'-P energy: -82.266 tors. eta vs tors. theta energy: -171.379 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1947.597423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.597423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.405345 (E_RNA) where: Base-Base interactions energy: -1403.422 where: short stacking energy: -579.865 Base-Backbone interact. energy: -0.178 local terms energy: -544.805331 where: bonds (distance) C4'-P energy: -83.225 bonds (distance) P-C4' energy: -85.926 flat angles C4'-P-C4' energy: -115.969 flat angles P-C4'-P energy: -84.658 tors. eta vs tors. theta energy: -175.027 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1859.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.925590 (E_RNA) where: Base-Base interactions energy: -1337.644 where: short stacking energy: -548.846 Base-Backbone interact. energy: -2.288 local terms energy: -520.993128 where: bonds (distance) C4'-P energy: -80.206 bonds (distance) P-C4' energy: -93.238 flat angles C4'-P-C4' energy: -116.354 flat angles P-C4'-P energy: -69.592 tors. eta vs tors. theta energy: -161.603 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1844.390765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.390765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.319160 (E_RNA) where: Base-Base interactions energy: -1315.310 where: short stacking energy: -538.793 Base-Backbone interact. energy: 3.065 local terms energy: -534.073851 where: bonds (distance) C4'-P energy: -92.447 bonds (distance) P-C4' energy: -91.737 flat angles C4'-P-C4' energy: -104.472 flat angles P-C4'-P energy: -77.076 tors. eta vs tors. theta energy: -168.342 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1805.420169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.420169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.269661 (E_RNA) where: Base-Base interactions energy: -1290.932 where: short stacking energy: -526.595 Base-Backbone interact. energy: -0.545 local terms energy: -514.793199 where: bonds (distance) C4'-P energy: -87.766 bonds (distance) P-C4' energy: -83.132 flat angles C4'-P-C4' energy: -102.865 flat angles P-C4'-P energy: -82.394 tors. eta vs tors. theta energy: -158.636 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1750.312698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.312698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.233059 (E_RNA) where: Base-Base interactions energy: -1248.223 where: short stacking energy: -499.290 Base-Backbone interact. energy: 1.044 local terms energy: -504.054137 where: bonds (distance) C4'-P energy: -85.997 bonds (distance) P-C4' energy: -88.178 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -76.589 tors. eta vs tors. theta energy: -154.178 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1758.530488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.387318 (E_RNA) where: Base-Base interactions energy: -1250.377 where: short stacking energy: -496.932 Base-Backbone interact. energy: -0.356 local terms energy: -508.653834 where: bonds (distance) C4'-P energy: -96.574 bonds (distance) P-C4' energy: -81.267 flat angles C4'-P-C4' energy: -106.355 flat angles P-C4'-P energy: -69.183 tors. eta vs tors. theta energy: -155.275 Dist. restrs. and SS energy: 0.857 (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: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1704.774753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.774753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.958249 (E_RNA) where: Base-Base interactions energy: -1226.495 where: short stacking energy: -481.395 Base-Backbone interact. energy: 1.873 local terms energy: -481.335964 where: bonds (distance) C4'-P energy: -73.664 bonds (distance) P-C4' energy: -93.895 flat angles C4'-P-C4' energy: -93.380 flat angles P-C4'-P energy: -65.935 tors. eta vs tors. theta energy: -154.461 Dist. restrs. and SS energy: 1.183 (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: 356 Temperature: 1.300000 Total energy: -1656.631997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.631997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.474489 (E_RNA) where: Base-Base interactions energy: -1200.913 where: short stacking energy: -472.608 Base-Backbone interact. energy: -0.997 local terms energy: -457.565040 where: bonds (distance) C4'-P energy: -77.108 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -98.240 flat angles P-C4'-P energy: -65.484 tors. eta vs tors. theta energy: -146.673 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1643.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.446216 (E_RNA) where: Base-Base interactions energy: -1176.154 where: short stacking energy: -459.334 Base-Backbone interact. energy: -0.336 local terms energy: -469.956245 where: bonds (distance) C4'-P energy: -80.508 bonds (distance) P-C4' energy: -74.693 flat angles C4'-P-C4' energy: -100.274 flat angles P-C4'-P energy: -68.874 tors. eta vs tors. theta energy: -145.608 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1961.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.849901 (E_RNA) where: Base-Base interactions energy: -1394.289 where: short stacking energy: -564.036 Base-Backbone interact. energy: -2.972 local terms energy: -564.589092 where: bonds (distance) C4'-P energy: -94.538 bonds (distance) P-C4' energy: -104.726 flat angles C4'-P-C4' energy: -114.848 flat angles P-C4'-P energy: -80.460 tors. eta vs tors. theta energy: -170.018 Dist. restrs. and SS energy: 0.690 (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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1919.892843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.892843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.272748 (E_RNA) where: Base-Base interactions energy: -1351.636 where: short stacking energy: -550.841 Base-Backbone interact. energy: -0.357 local terms energy: -569.279718 where: bonds (distance) C4'-P energy: -88.903 bonds (distance) P-C4' energy: -100.395 flat angles C4'-P-C4' energy: -112.281 flat angles P-C4'-P energy: -91.884 tors. eta vs tors. theta energy: -175.816 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1864.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.786736 (E_RNA) where: Base-Base interactions energy: -1322.903 where: short stacking energy: -548.526 Base-Backbone interact. energy: -0.107 local terms energy: -542.776478 where: bonds (distance) C4'-P energy: -85.602 bonds (distance) P-C4' energy: -93.845 flat angles C4'-P-C4' energy: -121.094 flat angles P-C4'-P energy: -81.479 tors. eta vs tors. theta energy: -160.756 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1849.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.648155 (E_RNA) where: Base-Base interactions energy: -1300.298 where: short stacking energy: -523.881 Base-Backbone interact. energy: -0.465 local terms energy: -549.885438 where: bonds (distance) C4'-P energy: -89.971 bonds (distance) P-C4' energy: -88.342 flat angles C4'-P-C4' energy: -118.883 flat angles P-C4'-P energy: -82.671 tors. eta vs tors. theta energy: -170.018 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1834.987782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.531630 (E_RNA) where: Base-Base interactions energy: -1300.584 where: short stacking energy: -534.415 Base-Backbone interact. energy: -0.492 local terms energy: -535.454960 where: bonds (distance) C4'-P energy: -91.832 bonds (distance) P-C4' energy: -87.724 flat angles C4'-P-C4' energy: -115.650 flat angles P-C4'-P energy: -75.844 tors. eta vs tors. theta energy: -164.404 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1745.345693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.345693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.650687 (E_RNA) where: Base-Base interactions energy: -1267.087 where: short stacking energy: -506.415 Base-Backbone interact. energy: -0.782 local terms energy: -478.781822 where: bonds (distance) C4'-P energy: -79.497 bonds (distance) P-C4' energy: -76.833 flat angles C4'-P-C4' energy: -105.377 flat angles P-C4'-P energy: -62.711 tors. eta vs tors. theta energy: -154.364 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1743.929019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.929019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.136310 (E_RNA) where: Base-Base interactions energy: -1240.993 where: short stacking energy: -489.807 Base-Backbone interact. energy: -1.411 local terms energy: -502.731792 where: bonds (distance) C4'-P energy: -72.921 bonds (distance) P-C4' energy: -92.615 flat angles C4'-P-C4' energy: -107.668 flat angles P-C4'-P energy: -67.360 tors. eta vs tors. theta energy: -162.168 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1717.291711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.291711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.230329 (E_RNA) where: Base-Base interactions energy: -1242.512 where: short stacking energy: -501.057 Base-Backbone interact. energy: -0.099 local terms energy: -476.619407 where: bonds (distance) C4'-P energy: -84.866 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -110.085 flat angles P-C4'-P energy: -60.118 tors. eta vs tors. theta energy: -152.597 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1690.534001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.534001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.940169 (E_RNA) where: Base-Base interactions energy: -1223.070 where: short stacking energy: -479.688 Base-Backbone interact. energy: -1.676 local terms energy: -467.194756 where: bonds (distance) C4'-P energy: -76.762 bonds (distance) P-C4' energy: -83.498 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -59.919 tors. eta vs tors. theta energy: -149.017 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1649.913667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.913667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.189746 (E_RNA) where: Base-Base interactions energy: -1173.779 where: short stacking energy: -451.652 Base-Backbone interact. energy: -0.591 local terms energy: -477.819583 where: bonds (distance) C4'-P energy: -87.381 bonds (distance) P-C4' energy: -76.775 flat angles C4'-P-C4' energy: -101.940 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -147.799 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1975.141720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.141720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.085643 (E_RNA) where: Base-Base interactions energy: -1407.663 where: short stacking energy: -572.763 Base-Backbone interact. energy: -0.519 local terms energy: -567.903604 where: bonds (distance) C4'-P energy: -95.619 bonds (distance) P-C4' energy: -90.976 flat angles C4'-P-C4' energy: -117.278 flat angles P-C4'-P energy: -89.808 tors. eta vs tors. theta energy: -174.221 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1909.183046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.183046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.394403 (E_RNA) where: Base-Base interactions energy: -1378.802 where: short stacking energy: -567.466 Base-Backbone interact. energy: -0.561 local terms energy: -531.031391 where: bonds (distance) C4'-P energy: -82.743 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -108.471 flat angles P-C4'-P energy: -84.074 tors. eta vs tors. theta energy: -172.094 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1836.380523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.380523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.474448 (E_RNA) where: Base-Base interactions energy: -1296.321 where: short stacking energy: -511.358 Base-Backbone interact. energy: 0.588 local terms energy: -541.741306 where: bonds (distance) C4'-P energy: -94.201 bonds (distance) P-C4' energy: -97.784 flat angles C4'-P-C4' energy: -111.885 flat angles P-C4'-P energy: -77.563 tors. eta vs tors. theta energy: -160.308 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1835.736109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.736109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.531455 (E_RNA) where: Base-Base interactions energy: -1314.122 where: short stacking energy: -520.616 Base-Backbone interact. energy: -0.757 local terms energy: -521.652534 where: bonds (distance) C4'-P energy: -87.446 bonds (distance) P-C4' energy: -90.279 flat angles C4'-P-C4' energy: -100.785 flat angles P-C4'-P energy: -80.532 tors. eta vs tors. theta energy: -162.609 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1790.265888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.265888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.951195 (E_RNA) where: Base-Base interactions energy: -1291.696 where: short stacking energy: -516.346 Base-Backbone interact. energy: -1.952 local terms energy: -498.302882 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -112.878 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -162.053 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1748.819321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.819321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.358388 (E_RNA) where: Base-Base interactions energy: -1231.867 where: short stacking energy: -484.541 Base-Backbone interact. energy: -2.460 local terms energy: -516.031502 where: bonds (distance) C4'-P energy: -92.782 bonds (distance) P-C4' energy: -91.206 flat angles C4'-P-C4' energy: -111.984 flat angles P-C4'-P energy: -68.675 tors. eta vs tors. theta energy: -151.384 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1735.213019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.213019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.033737 (E_RNA) where: Base-Base interactions energy: -1242.675 where: short stacking energy: -496.784 Base-Backbone interact. energy: -1.553 local terms energy: -492.806610 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -87.928 flat angles C4'-P-C4' energy: -92.996 flat angles P-C4'-P energy: -72.861 tors. eta vs tors. theta energy: -162.622 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1708.177058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.177058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.825048 (E_RNA) where: Base-Base interactions energy: -1240.087 where: short stacking energy: -479.951 Base-Backbone interact. energy: -0.342 local terms energy: -470.396220 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -104.224 flat angles P-C4'-P energy: -64.474 tors. eta vs tors. theta energy: -151.955 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1634.138012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.138012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.093606 (E_RNA) where: Base-Base interactions energy: -1194.005 where: short stacking energy: -467.013 Base-Backbone interact. energy: -0.666 local terms energy: -441.422645 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -86.324 flat angles C4'-P-C4' energy: -94.471 flat angles P-C4'-P energy: -60.527 tors. eta vs tors. theta energy: -139.950 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1641.749270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.749270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.305604 (E_RNA) where: Base-Base interactions energy: -1191.843 where: short stacking energy: -458.279 Base-Backbone interact. energy: -0.779 local terms energy: -451.683076 where: bonds (distance) C4'-P energy: -71.318 bonds (distance) P-C4' energy: -83.782 flat angles C4'-P-C4' energy: -96.370 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -141.051 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1956.644755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.581040 (E_RNA) where: Base-Base interactions energy: -1396.767 where: short stacking energy: -558.971 Base-Backbone interact. energy: -0.027 local terms energy: -560.786352 where: bonds (distance) C4'-P energy: -99.990 bonds (distance) P-C4' energy: -93.483 flat angles C4'-P-C4' energy: -117.689 flat angles P-C4'-P energy: -80.753 tors. eta vs tors. theta energy: -168.872 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1900.880214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.880214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.944017 (E_RNA) where: Base-Base interactions energy: -1363.580 where: short stacking energy: -552.149 Base-Backbone interact. energy: -0.139 local terms energy: -538.225257 where: bonds (distance) C4'-P energy: -88.945 bonds (distance) P-C4' energy: -83.606 flat angles C4'-P-C4' energy: -113.897 flat angles P-C4'-P energy: -83.445 tors. eta vs tors. theta energy: -168.332 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: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1849.404348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.404348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.938017 (E_RNA) where: Base-Base interactions energy: -1308.256 where: short stacking energy: -532.902 Base-Backbone interact. energy: 2.813 local terms energy: -545.494997 where: bonds (distance) C4'-P energy: -96.087 bonds (distance) P-C4' energy: -101.962 flat angles C4'-P-C4' energy: -103.025 flat angles P-C4'-P energy: -81.394 tors. eta vs tors. theta energy: -163.027 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1841.881545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.881545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.847149 (E_RNA) where: Base-Base interactions energy: -1307.025 where: short stacking energy: -536.741 Base-Backbone interact. energy: -0.126 local terms energy: -535.696524 where: bonds (distance) C4'-P energy: -83.979 bonds (distance) P-C4' energy: -87.937 flat angles C4'-P-C4' energy: -115.418 flat angles P-C4'-P energy: -82.551 tors. eta vs tors. theta energy: -165.811 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1811.335168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.335168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.348816 (E_RNA) where: Base-Base interactions energy: -1292.148 where: short stacking energy: -519.296 Base-Backbone interact. energy: -1.331 local terms energy: -518.869585 where: bonds (distance) C4'-P energy: -100.881 bonds (distance) P-C4' energy: -82.287 flat angles C4'-P-C4' energy: -98.297 flat angles P-C4'-P energy: -77.756 tors. eta vs tors. theta energy: -159.649 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1748.070731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.070731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.679144 (E_RNA) where: Base-Base interactions energy: -1249.619 where: short stacking energy: -501.185 Base-Backbone interact. energy: -2.667 local terms energy: -497.393657 where: bonds (distance) C4'-P energy: -80.311 bonds (distance) P-C4' energy: -98.976 flat angles C4'-P-C4' energy: -108.292 flat angles P-C4'-P energy: -62.737 tors. eta vs tors. theta energy: -147.077 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1735.243264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.243264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.930964 (E_RNA) where: Base-Base interactions energy: -1248.210 where: short stacking energy: -504.891 Base-Backbone interact. energy: -0.617 local terms energy: -488.104538 where: bonds (distance) C4'-P energy: -74.162 bonds (distance) P-C4' energy: -86.115 flat angles C4'-P-C4' energy: -91.495 flat angles P-C4'-P energy: -72.874 tors. eta vs tors. theta energy: -163.458 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1702.877534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.877534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.470640 (E_RNA) where: Base-Base interactions energy: -1224.775 where: short stacking energy: -498.211 Base-Backbone interact. energy: 0.236 local terms energy: -480.931573 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -86.888 flat angles C4'-P-C4' energy: -103.489 flat angles P-C4'-P energy: -62.893 tors. eta vs tors. theta energy: -164.450 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1722.601858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.601858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.215966 (E_RNA) where: Base-Base interactions energy: -1241.023 where: short stacking energy: -494.439 Base-Backbone interact. energy: 1.749 local terms energy: -484.941155 where: bonds (distance) C4'-P energy: -78.280 bonds (distance) P-C4' energy: -89.822 flat angles C4'-P-C4' energy: -98.123 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -155.768 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1623.564948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.564948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.860302 (E_RNA) where: Base-Base interactions energy: -1160.991 where: short stacking energy: -452.266 Base-Backbone interact. energy: 0.903 local terms energy: -466.772322 where: bonds (distance) C4'-P energy: -81.235 bonds (distance) P-C4' energy: -85.881 flat angles C4'-P-C4' energy: -93.456 flat angles P-C4'-P energy: -62.071 tors. eta vs tors. theta energy: -144.129 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1959.300037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.300037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.413702 (E_RNA) where: Base-Base interactions energy: -1406.031 where: short stacking energy: -571.670 Base-Backbone interact. energy: -1.762 local terms energy: -552.620600 where: bonds (distance) C4'-P energy: -84.312 bonds (distance) P-C4' energy: -96.880 flat angles C4'-P-C4' energy: -113.433 flat angles P-C4'-P energy: -86.352 tors. eta vs tors. theta energy: -171.644 Dist. restrs. and SS energy: 1.114 (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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1922.068595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.068595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.936072 (E_RNA) where: Base-Base interactions energy: -1368.728 where: short stacking energy: -566.464 Base-Backbone interact. energy: 2.633 local terms energy: -557.840681 where: bonds (distance) C4'-P energy: -86.995 bonds (distance) P-C4' energy: -96.031 flat angles C4'-P-C4' energy: -115.566 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -180.625 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1890.459719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.459719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.427006 (E_RNA) where: Base-Base interactions energy: -1342.744 where: short stacking energy: -543.824 Base-Backbone interact. energy: -0.704 local terms energy: -547.978925 where: bonds (distance) C4'-P energy: -83.059 bonds (distance) P-C4' energy: -92.127 flat angles C4'-P-C4' energy: -112.528 flat angles P-C4'-P energy: -85.681 tors. eta vs tors. theta energy: -174.585 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1795.575641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.575641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.604433 (E_RNA) where: Base-Base interactions energy: -1294.004 where: short stacking energy: -504.062 Base-Backbone interact. energy: 0.327 local terms energy: -502.927387 where: bonds (distance) C4'-P energy: -86.186 bonds (distance) P-C4' energy: -82.682 flat angles C4'-P-C4' energy: -100.266 flat angles P-C4'-P energy: -75.624 tors. eta vs tors. theta energy: -158.170 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1788.627669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.627669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.969574 (E_RNA) where: Base-Base interactions energy: -1290.059 where: short stacking energy: -519.843 Base-Backbone interact. energy: 3.212 local terms energy: -503.121978 where: bonds (distance) C4'-P energy: -74.474 bonds (distance) P-C4' energy: -94.257 flat angles C4'-P-C4' energy: -103.337 flat angles P-C4'-P energy: -67.877 tors. eta vs tors. theta energy: -163.176 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1747.184835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.184835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.536309 (E_RNA) where: Base-Base interactions energy: -1254.372 where: short stacking energy: -464.604 Base-Backbone interact. energy: -1.399 local terms energy: -492.765292 where: bonds (distance) C4'-P energy: -89.329 bonds (distance) P-C4' energy: -77.077 flat angles C4'-P-C4' energy: -106.285 flat angles P-C4'-P energy: -80.377 tors. eta vs tors. theta energy: -139.698 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1727.936246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.936246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.183221 (E_RNA) where: Base-Base interactions energy: -1251.190 where: short stacking energy: -499.478 Base-Backbone interact. energy: 0.059 local terms energy: -479.052426 where: bonds (distance) C4'-P energy: -85.943 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -89.613 flat angles P-C4'-P energy: -76.731 tors. eta vs tors. theta energy: -154.602 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1712.892962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.892962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.180023 (E_RNA) where: Base-Base interactions energy: -1261.462 where: short stacking energy: -490.884 Base-Backbone interact. energy: 0.244 local terms energy: -452.961927 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -74.772 flat angles C4'-P-C4' energy: -91.349 flat angles P-C4'-P energy: -72.720 tors. eta vs tors. theta energy: -142.530 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1688.213352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.316976 (E_RNA) where: Base-Base interactions energy: -1209.599 where: short stacking energy: -470.257 Base-Backbone interact. energy: -0.786 local terms energy: -479.932267 where: bonds (distance) C4'-P energy: -72.242 bonds (distance) P-C4' energy: -84.176 flat angles C4'-P-C4' energy: -105.110 flat angles P-C4'-P energy: -72.313 tors. eta vs tors. theta energy: -146.092 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1620.461661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.461661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.282302 (E_RNA) where: Base-Base interactions energy: -1169.419 where: short stacking energy: -450.011 Base-Backbone interact. energy: -0.668 local terms energy: -452.195269 where: bonds (distance) C4'-P energy: -75.016 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -97.575 flat angles P-C4'-P energy: -73.182 tors. eta vs tors. theta energy: -143.981 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1960.096386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.271679 (E_RNA) where: Base-Base interactions energy: -1382.861 where: short stacking energy: -554.938 Base-Backbone interact. energy: -1.867 local terms energy: -576.544240 where: bonds (distance) C4'-P energy: -99.850 bonds (distance) P-C4' energy: -104.745 flat angles C4'-P-C4' energy: -117.344 flat angles P-C4'-P energy: -82.256 tors. eta vs tors. theta energy: -172.348 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1927.719680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.719680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.602216 (E_RNA) where: Base-Base interactions energy: -1366.621 where: short stacking energy: -565.206 Base-Backbone interact. energy: -0.834 local terms energy: -562.147307 where: bonds (distance) C4'-P energy: -95.379 bonds (distance) P-C4' energy: -90.274 flat angles C4'-P-C4' energy: -118.490 flat angles P-C4'-P energy: -88.288 tors. eta vs tors. theta energy: -169.716 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1884.844683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.844683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.871421 (E_RNA) where: Base-Base interactions energy: -1334.147 where: short stacking energy: -540.845 Base-Backbone interact. energy: 1.422 local terms energy: -553.146556 where: bonds (distance) C4'-P energy: -91.361 bonds (distance) P-C4' energy: -96.203 flat angles C4'-P-C4' energy: -115.531 flat angles P-C4'-P energy: -74.007 tors. eta vs tors. theta energy: -176.044 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1824.469336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.469336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.664442 (E_RNA) where: Base-Base interactions energy: -1317.383 where: short stacking energy: -525.180 Base-Backbone interact. energy: 1.162 local terms energy: -509.443866 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -88.833 flat angles C4'-P-C4' energy: -102.069 flat angles P-C4'-P energy: -82.799 tors. eta vs tors. theta energy: -159.926 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1765.223899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.223899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.335273 (E_RNA) where: Base-Base interactions energy: -1290.878 where: short stacking energy: -517.740 Base-Backbone interact. energy: 4.386 local terms energy: -479.843023 where: bonds (distance) C4'-P energy: -86.519 bonds (distance) P-C4' energy: -77.421 flat angles C4'-P-C4' energy: -99.760 flat angles P-C4'-P energy: -74.696 tors. eta vs tors. theta energy: -141.447 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1743.116238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.116238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.033283 (E_RNA) where: Base-Base interactions energy: -1272.107 where: short stacking energy: -501.415 Base-Backbone interact. energy: 2.013 local terms energy: -474.939345 where: bonds (distance) C4'-P energy: -82.709 bonds (distance) P-C4' energy: -83.650 flat angles C4'-P-C4' energy: -95.616 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -147.594 Dist. restrs. and SS energy: 1.917 (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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1725.716438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.700631 (E_RNA) where: Base-Base interactions energy: -1242.743 where: short stacking energy: -490.965 Base-Backbone interact. energy: -0.071 local terms energy: -484.886395 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -89.728 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -155.633 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1716.013226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.013226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.868047 (E_RNA) where: Base-Base interactions energy: -1235.188 where: short stacking energy: -478.925 Base-Backbone interact. energy: -0.184 local terms energy: -482.496354 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -78.085 flat angles C4'-P-C4' energy: -104.085 flat angles P-C4'-P energy: -65.109 tors. eta vs tors. theta energy: -151.942 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1674.578327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.578327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.750914 (E_RNA) where: Base-Base interactions energy: -1219.651 where: short stacking energy: -487.299 Base-Backbone interact. energy: 0.125 local terms energy: -457.224767 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -67.574 flat angles C4'-P-C4' energy: -102.620 flat angles P-C4'-P energy: -67.263 tors. eta vs tors. theta energy: -149.975 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1633.723009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.723009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.490393 (E_RNA) where: Base-Base interactions energy: -1183.090 where: short stacking energy: -477.715 Base-Backbone interact. energy: -1.149 local terms energy: -451.251051 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -109.357 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -153.320 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1974.639642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.639642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.991388 (E_RNA) where: Base-Base interactions energy: -1411.130 where: short stacking energy: -575.071 Base-Backbone interact. energy: 0.962 local terms energy: -565.823064 where: bonds (distance) C4'-P energy: -94.500 bonds (distance) P-C4' energy: -99.505 flat angles C4'-P-C4' energy: -120.609 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -169.916 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1903.977824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.977824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.291660 (E_RNA) where: Base-Base interactions energy: -1361.333 where: short stacking energy: -553.828 Base-Backbone interact. energy: -0.117 local terms energy: -543.841594 where: bonds (distance) C4'-P energy: -94.412 bonds (distance) P-C4' energy: -89.558 flat angles C4'-P-C4' energy: -116.301 flat angles P-C4'-P energy: -74.374 tors. eta vs tors. theta energy: -169.196 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1877.109356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.109356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.104014 (E_RNA) where: Base-Base interactions energy: -1348.019 where: short stacking energy: -548.598 Base-Backbone interact. energy: -1.126 local terms energy: -528.958924 where: bonds (distance) C4'-P energy: -94.635 bonds (distance) P-C4' energy: -91.396 flat angles C4'-P-C4' energy: -108.208 flat angles P-C4'-P energy: -71.653 tors. eta vs tors. theta energy: -163.067 Dist. restrs. and SS energy: 0.995 (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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1858.093841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.093841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.676695 (E_RNA) where: Base-Base interactions energy: -1324.053 where: short stacking energy: -547.351 Base-Backbone interact. energy: 0.257 local terms energy: -535.880495 where: bonds (distance) C4'-P energy: -87.459 bonds (distance) P-C4' energy: -86.768 flat angles C4'-P-C4' energy: -110.594 flat angles P-C4'-P energy: -76.984 tors. eta vs tors. theta energy: -174.075 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1767.297906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.297906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.894436 (E_RNA) where: Base-Base interactions energy: -1267.241 where: short stacking energy: -499.481 Base-Backbone interact. energy: -0.073 local terms energy: -501.580576 where: bonds (distance) C4'-P energy: -87.925 bonds (distance) P-C4' energy: -83.915 flat angles C4'-P-C4' energy: -103.881 flat angles P-C4'-P energy: -78.799 tors. eta vs tors. theta energy: -147.061 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1737.378384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.378384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.618948 (E_RNA) where: Base-Base interactions energy: -1246.155 where: short stacking energy: -489.861 Base-Backbone interact. energy: 1.741 local terms energy: -496.205461 where: bonds (distance) C4'-P energy: -83.111 bonds (distance) P-C4' energy: -79.876 flat angles C4'-P-C4' energy: -111.150 flat angles P-C4'-P energy: -69.433 tors. eta vs tors. theta energy: -152.636 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1723.617907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.617907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.859461 (E_RNA) where: Base-Base interactions energy: -1236.771 where: short stacking energy: -486.026 Base-Backbone interact. energy: 0.923 local terms energy: -489.011712 where: bonds (distance) C4'-P energy: -88.766 bonds (distance) P-C4' energy: -79.281 flat angles C4'-P-C4' energy: -104.976 flat angles P-C4'-P energy: -71.216 tors. eta vs tors. theta energy: -144.773 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1694.944962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.944962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.822579 (E_RNA) where: Base-Base interactions energy: -1220.744 where: short stacking energy: -472.123 Base-Backbone interact. energy: 3.021 local terms energy: -480.099982 where: bonds (distance) C4'-P energy: -77.198 bonds (distance) P-C4' energy: -94.135 flat angles C4'-P-C4' energy: -92.230 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -150.106 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1705.592847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.592847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.597899 (E_RNA) where: Base-Base interactions energy: -1242.060 where: short stacking energy: -474.712 Base-Backbone interact. energy: -0.410 local terms energy: -465.128243 where: bonds (distance) C4'-P energy: -71.858 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -72.549 tors. eta vs tors. theta energy: -152.339 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1598.688984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.688984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.098219 (E_RNA) where: Base-Base interactions energy: -1172.067 where: short stacking energy: -447.271 Base-Backbone interact. energy: -0.100 local terms energy: -428.931228 where: bonds (distance) C4'-P energy: -76.050 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -86.454 flat angles P-C4'-P energy: -51.172 tors. eta vs tors. theta energy: -135.917 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1964.506102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.506102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.035109 (E_RNA) where: Base-Base interactions energy: -1410.094 where: short stacking energy: -571.746 Base-Backbone interact. energy: -0.585 local terms energy: -554.356646 where: bonds (distance) C4'-P energy: -99.582 bonds (distance) P-C4' energy: -95.021 flat angles C4'-P-C4' energy: -112.875 flat angles P-C4'-P energy: -82.062 tors. eta vs tors. theta energy: -164.816 Dist. restrs. and SS energy: 0.529 (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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1930.111435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.111435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.676952 (E_RNA) where: Base-Base interactions energy: -1373.568 where: short stacking energy: -564.183 Base-Backbone interact. energy: -1.101 local terms energy: -556.007680 where: bonds (distance) C4'-P energy: -90.595 bonds (distance) P-C4' energy: -93.234 flat angles C4'-P-C4' energy: -115.407 flat angles P-C4'-P energy: -80.095 tors. eta vs tors. theta energy: -176.677 Dist. restrs. and SS energy: 0.566 (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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1871.003468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.003468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.673017 (E_RNA) where: Base-Base interactions energy: -1345.257 where: short stacking energy: -553.682 Base-Backbone interact. energy: -1.079 local terms energy: -526.336929 where: bonds (distance) C4'-P energy: -72.406 bonds (distance) P-C4' energy: -91.813 flat angles C4'-P-C4' energy: -111.934 flat angles P-C4'-P energy: -82.026 tors. eta vs tors. theta energy: -168.157 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1821.675112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.675112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.666193 (E_RNA) where: Base-Base interactions energy: -1297.390 where: short stacking energy: -512.271 Base-Backbone interact. energy: 2.382 local terms energy: -527.658809 where: bonds (distance) C4'-P energy: -82.719 bonds (distance) P-C4' energy: -93.346 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -82.330 tors. eta vs tors. theta energy: -157.278 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1811.361320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.361320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.422487 (E_RNA) where: Base-Base interactions energy: -1304.197 where: short stacking energy: -527.345 Base-Backbone interact. energy: -0.826 local terms energy: -507.399405 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -76.139 flat angles C4'-P-C4' energy: -111.852 flat angles P-C4'-P energy: -74.610 tors. eta vs tors. theta energy: -166.530 Dist. restrs. and SS energy: 1.061 (S_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: 363 Temperature: 1.150000 Total energy: -1778.369723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.369723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.761884 (E_RNA) where: Base-Base interactions energy: -1262.810 where: short stacking energy: -510.028 Base-Backbone interact. energy: -0.903 local terms energy: -516.048291 where: bonds (distance) C4'-P energy: -97.856 bonds (distance) P-C4' energy: -84.427 flat angles C4'-P-C4' energy: -101.638 flat angles P-C4'-P energy: -75.984 tors. eta vs tors. theta energy: -156.143 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1701.837161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.837161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.261515 (E_RNA) where: Base-Base interactions energy: -1209.930 where: short stacking energy: -480.682 Base-Backbone interact. energy: -0.630 local terms energy: -492.701488 where: bonds (distance) C4'-P energy: -88.028 bonds (distance) P-C4' energy: -91.554 flat angles C4'-P-C4' energy: -93.413 flat angles P-C4'-P energy: -68.119 tors. eta vs tors. theta energy: -151.587 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1736.753513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.753513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.473681 (E_RNA) where: Base-Base interactions energy: -1254.516 where: short stacking energy: -497.406 Base-Backbone interact. energy: -1.143 local terms energy: -482.814614 where: bonds (distance) C4'-P energy: -94.633 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -94.828 flat angles P-C4'-P energy: -73.228 tors. eta vs tors. theta energy: -153.819 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: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1676.546184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.929900 (E_RNA) where: Base-Base interactions energy: -1200.231 where: short stacking energy: -461.891 Base-Backbone interact. energy: 0.413 local terms energy: -479.111685 where: bonds (distance) C4'-P energy: -82.225 bonds (distance) P-C4' energy: -79.160 flat angles C4'-P-C4' energy: -106.665 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -150.794 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1652.054701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.054701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.878663 (E_RNA) where: Base-Base interactions energy: -1181.113 where: short stacking energy: -455.638 Base-Backbone interact. energy: -0.093 local terms energy: -472.671849 where: bonds (distance) C4'-P energy: -82.499 bonds (distance) P-C4' energy: -76.692 flat angles C4'-P-C4' energy: -99.020 flat angles P-C4'-P energy: -67.311 tors. eta vs tors. theta energy: -147.150 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1953.716227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.716227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.556159 (E_RNA) where: Base-Base interactions energy: -1380.478 where: short stacking energy: -541.490 Base-Backbone interact. energy: -1.168 local terms energy: -572.909720 where: bonds (distance) C4'-P energy: -100.613 bonds (distance) P-C4' energy: -94.691 flat angles C4'-P-C4' energy: -121.087 flat angles P-C4'-P energy: -90.583 tors. eta vs tors. theta energy: -165.935 Dist. restrs. and SS energy: 0.840 (S_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: 364 Temperature: 0.950000 Total energy: -1922.956053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.221993 (E_RNA) where: Base-Base interactions energy: -1361.178 where: short stacking energy: -552.397 Base-Backbone interact. energy: -0.842 local terms energy: -562.202518 where: bonds (distance) C4'-P energy: -91.313 bonds (distance) P-C4' energy: -104.960 flat angles C4'-P-C4' energy: -115.779 flat angles P-C4'-P energy: -79.878 tors. eta vs tors. theta energy: -170.273 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1865.112525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.112525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.241010 (E_RNA) where: Base-Base interactions energy: -1325.596 where: short stacking energy: -539.437 Base-Backbone interact. energy: 0.766 local terms energy: -541.411688 where: bonds (distance) C4'-P energy: -101.104 bonds (distance) P-C4' energy: -94.979 flat angles C4'-P-C4' energy: -101.620 flat angles P-C4'-P energy: -77.181 tors. eta vs tors. theta energy: -166.527 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1815.301769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.301769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.575319 (E_RNA) where: Base-Base interactions energy: -1308.759 where: short stacking energy: -513.394 Base-Backbone interact. energy: -0.978 local terms energy: -506.838331 where: bonds (distance) C4'-P energy: -73.551 bonds (distance) P-C4' energy: -96.049 flat angles C4'-P-C4' energy: -106.744 flat angles P-C4'-P energy: -70.406 tors. eta vs tors. theta energy: -160.089 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1797.458282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.458282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.699161 (E_RNA) where: Base-Base interactions energy: -1272.520 where: short stacking energy: -513.054 Base-Backbone interact. energy: -0.135 local terms energy: -526.044907 where: bonds (distance) C4'-P energy: -86.919 bonds (distance) P-C4' energy: -90.835 flat angles C4'-P-C4' energy: -107.458 flat angles P-C4'-P energy: -82.712 tors. eta vs tors. theta energy: -158.121 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1760.869559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.869559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.171797 (E_RNA) where: Base-Base interactions energy: -1244.429 where: short stacking energy: -504.537 Base-Backbone interact. energy: -0.526 local terms energy: -517.216959 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -99.845 flat angles C4'-P-C4' energy: -103.666 flat angles P-C4'-P energy: -72.660 tors. eta vs tors. theta energy: -162.107 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1743.402000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.402000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.757188 (E_RNA) where: Base-Base interactions energy: -1244.428 where: short stacking energy: -489.112 Base-Backbone interact. energy: -1.641 local terms energy: -498.688878 where: bonds (distance) C4'-P energy: -84.008 bonds (distance) P-C4' energy: -94.457 flat angles C4'-P-C4' energy: -87.672 flat angles P-C4'-P energy: -72.539 tors. eta vs tors. theta energy: -160.013 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1707.723450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.723450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.511260 (E_RNA) where: Base-Base interactions energy: -1235.187 where: short stacking energy: -488.588 Base-Backbone interact. energy: 2.276 local terms energy: -476.600693 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -77.644 flat angles C4'-P-C4' energy: -103.734 flat angles P-C4'-P energy: -75.658 tors. eta vs tors. theta energy: -152.147 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1676.620380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.620380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.415308 (E_RNA) where: Base-Base interactions energy: -1234.374 where: short stacking energy: -474.288 Base-Backbone interact. energy: 4.373 local terms energy: -447.413974 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -69.082 flat angles C4'-P-C4' energy: -95.214 flat angles P-C4'-P energy: -68.491 tors. eta vs tors. theta energy: -143.885 Dist. restrs. and SS energy: 0.795 (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: 364 Temperature: 1.350000 Total energy: -1632.038834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.038834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.775888 (E_RNA) where: Base-Base interactions energy: -1185.662 where: short stacking energy: -464.010 Base-Backbone interact. energy: -1.313 local terms energy: -446.800567 where: bonds (distance) C4'-P energy: -72.985 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -96.953 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -149.106 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1962.278270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.278270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.011588 (E_RNA) where: Base-Base interactions energy: -1408.909 where: short stacking energy: -571.677 Base-Backbone interact. energy: 0.460 local terms energy: -554.562306 where: bonds (distance) C4'-P energy: -94.349 bonds (distance) P-C4' energy: -97.010 flat angles C4'-P-C4' energy: -109.539 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -168.343 Dist. restrs. and SS energy: 0.733 (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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1908.109254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.109254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.678232 (E_RNA) where: Base-Base interactions energy: -1346.199 where: short stacking energy: -552.314 Base-Backbone interact. energy: -1.709 local terms energy: -561.769509 where: bonds (distance) C4'-P energy: -93.587 bonds (distance) P-C4' energy: -84.790 flat angles C4'-P-C4' energy: -119.261 flat angles P-C4'-P energy: -90.484 tors. eta vs tors. theta energy: -173.648 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: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1868.475601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.475601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.392999 (E_RNA) where: Base-Base interactions energy: -1336.058 where: short stacking energy: -554.003 Base-Backbone interact. energy: 1.776 local terms energy: -535.111367 where: bonds (distance) C4'-P energy: -81.888 bonds (distance) P-C4' energy: -94.779 flat angles C4'-P-C4' energy: -110.226 flat angles P-C4'-P energy: -77.592 tors. eta vs tors. theta energy: -170.626 Dist. restrs. and SS energy: 0.917 (S_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: 365 Temperature: 1.050000 Total energy: -1835.598755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.598755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.293937 (E_RNA) where: Base-Base interactions energy: -1312.138 where: short stacking energy: -526.602 Base-Backbone interact. energy: -1.016 local terms energy: -524.139930 where: bonds (distance) C4'-P energy: -89.529 bonds (distance) P-C4' energy: -90.985 flat angles C4'-P-C4' energy: -103.984 flat angles P-C4'-P energy: -77.264 tors. eta vs tors. theta energy: -162.378 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1804.847379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.847379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.937258 (E_RNA) where: Base-Base interactions energy: -1295.403 where: short stacking energy: -511.760 Base-Backbone interact. energy: -0.533 local terms energy: -511.001099 where: bonds (distance) C4'-P energy: -90.998 bonds (distance) P-C4' energy: -95.425 flat angles C4'-P-C4' energy: -93.907 flat angles P-C4'-P energy: -67.841 tors. eta vs tors. theta energy: -162.830 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1757.759971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.759971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.128980 (E_RNA) where: Base-Base interactions energy: -1251.157 where: short stacking energy: -495.845 Base-Backbone interact. energy: -1.664 local terms energy: -506.307542 where: bonds (distance) C4'-P energy: -90.906 bonds (distance) P-C4' energy: -75.701 flat angles C4'-P-C4' energy: -117.028 flat angles P-C4'-P energy: -74.544 tors. eta vs tors. theta energy: -148.129 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1762.518683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.518683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.316450 (E_RNA) where: Base-Base interactions energy: -1272.746 where: short stacking energy: -513.050 Base-Backbone interact. energy: 0.751 local terms energy: -492.321143 where: bonds (distance) C4'-P energy: -72.899 bonds (distance) P-C4' energy: -84.686 flat angles C4'-P-C4' energy: -97.756 flat angles P-C4'-P energy: -80.764 tors. eta vs tors. theta energy: -156.215 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1714.203765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.203765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.995753 (E_RNA) where: Base-Base interactions energy: -1240.155 where: short stacking energy: -493.415 Base-Backbone interact. energy: -0.561 local terms energy: -474.279796 where: bonds (distance) C4'-P energy: -78.738 bonds (distance) P-C4' energy: -70.976 flat angles C4'-P-C4' energy: -104.176 flat angles P-C4'-P energy: -64.224 tors. eta vs tors. theta energy: -156.165 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1657.636425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.636425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.979651 (E_RNA) where: Base-Base interactions energy: -1202.825 where: short stacking energy: -463.296 Base-Backbone interact. energy: 6.622 local terms energy: -462.776429 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -85.422 flat angles C4'-P-C4' energy: -92.705 flat angles P-C4'-P energy: -66.636 tors. eta vs tors. theta energy: -151.095 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1644.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.738674 (E_RNA) where: Base-Base interactions energy: -1191.566 where: short stacking energy: -462.849 Base-Backbone interact. energy: -0.601 local terms energy: -454.572035 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -80.827 flat angles C4'-P-C4' energy: -92.327 flat angles P-C4'-P energy: -65.723 tors. eta vs tors. theta energy: -146.688 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: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1925.718475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.718475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.136273 (E_RNA) where: Base-Base interactions energy: -1380.334 where: short stacking energy: -559.198 Base-Backbone interact. energy: -1.462 local terms energy: -544.339519 where: bonds (distance) C4'-P energy: -100.345 bonds (distance) P-C4' energy: -101.191 flat angles C4'-P-C4' energy: -102.065 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -160.999 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1949.515113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.515113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.232923 (E_RNA) where: Base-Base interactions energy: -1405.237 where: short stacking energy: -575.571 Base-Backbone interact. energy: -0.666 local terms energy: -544.330739 where: bonds (distance) C4'-P energy: -86.552 bonds (distance) P-C4' energy: -86.427 flat angles C4'-P-C4' energy: -115.604 flat angles P-C4'-P energy: -79.367 tors. eta vs tors. theta energy: -176.381 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1846.144769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.144769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.694169 (E_RNA) where: Base-Base interactions energy: -1299.927 where: short stacking energy: -527.471 Base-Backbone interact. energy: -0.508 local terms energy: -546.259320 where: bonds (distance) C4'-P energy: -90.131 bonds (distance) P-C4' energy: -102.223 flat angles C4'-P-C4' energy: -111.911 flat angles P-C4'-P energy: -80.715 tors. eta vs tors. theta energy: -161.279 Dist. restrs. and SS energy: 0.549 (S_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: 366 Temperature: 1.050000 Total energy: -1825.528105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.528105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.716455 (E_RNA) where: Base-Base interactions energy: -1287.773 where: short stacking energy: -527.345 Base-Backbone interact. energy: 1.226 local terms energy: -540.169137 where: bonds (distance) C4'-P energy: -92.953 bonds (distance) P-C4' energy: -94.426 flat angles C4'-P-C4' energy: -108.159 flat angles P-C4'-P energy: -77.274 tors. eta vs tors. theta energy: -167.358 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1827.394290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.394290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.851339 (E_RNA) where: Base-Base interactions energy: -1296.197 where: short stacking energy: -521.768 Base-Backbone interact. energy: -1.047 local terms energy: -531.607639 where: bonds (distance) C4'-P energy: -89.996 bonds (distance) P-C4' energy: -98.977 flat angles C4'-P-C4' energy: -109.583 flat angles P-C4'-P energy: -68.120 tors. eta vs tors. theta energy: -164.931 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1751.289283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.289283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.339735 (E_RNA) where: Base-Base interactions energy: -1271.386 where: short stacking energy: -503.889 Base-Backbone interact. energy: 0.332 local terms energy: -481.285410 where: bonds (distance) C4'-P energy: -85.075 bonds (distance) P-C4' energy: -84.477 flat angles C4'-P-C4' energy: -100.301 flat angles P-C4'-P energy: -59.361 tors. eta vs tors. theta energy: -152.071 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1762.829951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.829951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.187528 (E_RNA) where: Base-Base interactions energy: -1277.787 where: short stacking energy: -511.857 Base-Backbone interact. energy: 0.619 local terms energy: -487.019902 where: bonds (distance) C4'-P energy: -81.098 bonds (distance) P-C4' energy: -69.008 flat angles C4'-P-C4' energy: -103.858 flat angles P-C4'-P energy: -72.853 tors. eta vs tors. theta energy: -160.202 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1744.057459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.057459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.836481 (E_RNA) where: Base-Base interactions energy: -1249.952 where: short stacking energy: -500.426 Base-Backbone interact. energy: 1.010 local terms energy: -496.894161 where: bonds (distance) C4'-P energy: -90.339 bonds (distance) P-C4' energy: -86.844 flat angles C4'-P-C4' energy: -99.844 flat angles P-C4'-P energy: -67.953 tors. eta vs tors. theta energy: -151.914 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1692.445445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.445445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.869174 (E_RNA) where: Base-Base interactions energy: -1217.764 where: short stacking energy: -480.084 Base-Backbone interact. energy: -1.229 local terms energy: -475.875696 where: bonds (distance) C4'-P energy: -86.046 bonds (distance) P-C4' energy: -73.501 flat angles C4'-P-C4' energy: -95.063 flat angles P-C4'-P energy: -68.560 tors. eta vs tors. theta energy: -152.706 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1623.808361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.808361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.274784 (E_RNA) where: Base-Base interactions energy: -1168.323 where: short stacking energy: -455.534 Base-Backbone interact. energy: 3.897 local terms energy: -461.848976 where: bonds (distance) C4'-P energy: -65.890 bonds (distance) P-C4' energy: -89.479 flat angles C4'-P-C4' energy: -103.059 flat angles P-C4'-P energy: -64.652 tors. eta vs tors. theta energy: -138.771 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1929.875080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.875080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.606388 (E_RNA) where: Base-Base interactions energy: -1353.842 where: short stacking energy: -554.190 Base-Backbone interact. energy: -1.095 local terms energy: -575.669272 where: bonds (distance) C4'-P energy: -93.203 bonds (distance) P-C4' energy: -100.213 flat angles C4'-P-C4' energy: -123.294 flat angles P-C4'-P energy: -87.087 tors. eta vs tors. theta energy: -171.872 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1947.881416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.881416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.754677 (E_RNA) where: Base-Base interactions energy: -1410.116 where: short stacking energy: -563.045 Base-Backbone interact. energy: 0.737 local terms energy: -539.375792 where: bonds (distance) C4'-P energy: -93.882 bonds (distance) P-C4' energy: -90.453 flat angles C4'-P-C4' energy: -111.170 flat angles P-C4'-P energy: -70.441 tors. eta vs tors. theta energy: -173.430 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1893.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.776999 (E_RNA) where: Base-Base interactions energy: -1350.128 where: short stacking energy: -551.077 Base-Backbone interact. energy: -0.326 local terms energy: -544.322834 where: bonds (distance) C4'-P energy: -95.109 bonds (distance) P-C4' energy: -100.449 flat angles C4'-P-C4' energy: -109.637 flat angles P-C4'-P energy: -73.350 tors. eta vs tors. theta energy: -165.777 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1846.267816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.267816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.412595 (E_RNA) where: Base-Base interactions energy: -1311.345 where: short stacking energy: -523.646 Base-Backbone interact. energy: -0.537 local terms energy: -535.531125 where: bonds (distance) C4'-P energy: -92.612 bonds (distance) P-C4' energy: -90.222 flat angles C4'-P-C4' energy: -113.934 flat angles P-C4'-P energy: -78.409 tors. eta vs tors. theta energy: -160.354 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1801.575134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.575134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.595190 (E_RNA) where: Base-Base interactions energy: -1282.132 where: short stacking energy: -500.040 Base-Backbone interact. energy: -0.444 local terms energy: -520.019333 where: bonds (distance) C4'-P energy: -80.986 bonds (distance) P-C4' energy: -93.365 flat angles C4'-P-C4' energy: -110.948 flat angles P-C4'-P energy: -77.294 tors. eta vs tors. theta energy: -157.426 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1771.021853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.021853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.925535 (E_RNA) where: Base-Base interactions energy: -1279.848 where: short stacking energy: -534.389 Base-Backbone interact. energy: 1.189 local terms energy: -495.266362 where: bonds (distance) C4'-P energy: -75.002 bonds (distance) P-C4' energy: -78.711 flat angles C4'-P-C4' energy: -105.020 flat angles P-C4'-P energy: -76.552 tors. eta vs tors. theta energy: -159.982 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1742.932551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.932551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.311073 (E_RNA) where: Base-Base interactions energy: -1243.081 where: short stacking energy: -477.627 Base-Backbone interact. energy: 0.544 local terms energy: -501.773750 where: bonds (distance) C4'-P energy: -77.559 bonds (distance) P-C4' energy: -95.486 flat angles C4'-P-C4' energy: -99.880 flat angles P-C4'-P energy: -71.918 tors. eta vs tors. theta energy: -156.931 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1676.997814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.997814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.667324 (E_RNA) where: Base-Base interactions energy: -1210.989 where: short stacking energy: -461.808 Base-Backbone interact. energy: 3.567 local terms energy: -475.244780 where: bonds (distance) C4'-P energy: -82.947 bonds (distance) P-C4' energy: -75.421 flat angles C4'-P-C4' energy: -99.871 flat angles P-C4'-P energy: -74.968 tors. eta vs tors. theta energy: -142.039 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1672.350247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.350247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.867832 (E_RNA) where: Base-Base interactions energy: -1213.522 where: short stacking energy: -458.744 Base-Backbone interact. energy: -0.588 local terms energy: -459.758299 where: bonds (distance) C4'-P energy: -84.439 bonds (distance) P-C4' energy: -82.721 flat angles C4'-P-C4' energy: -82.767 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: -144.860 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1621.508937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.508937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.154654 (E_RNA) where: Base-Base interactions energy: -1186.588 where: short stacking energy: -468.561 Base-Backbone interact. energy: 1.473 local terms energy: -438.039573 where: bonds (distance) C4'-P energy: -81.489 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -83.588 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -138.217 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1967.652840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.652840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.855181 (E_RNA) where: Base-Base interactions energy: -1409.804 where: short stacking energy: -572.998 Base-Backbone interact. energy: -0.083 local terms energy: -558.967851 where: bonds (distance) C4'-P energy: -92.198 bonds (distance) P-C4' energy: -99.065 flat angles C4'-P-C4' energy: -116.712 flat angles P-C4'-P energy: -85.163 tors. eta vs tors. theta energy: -165.829 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1927.966730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.966730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.304119 (E_RNA) where: Base-Base interactions energy: -1372.392 where: short stacking energy: -557.283 Base-Backbone interact. energy: -2.186 local terms energy: -554.726165 where: bonds (distance) C4'-P energy: -98.645 bonds (distance) P-C4' energy: -93.796 flat angles C4'-P-C4' energy: -116.485 flat angles P-C4'-P energy: -81.531 tors. eta vs tors. theta energy: -164.269 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1867.744286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.744286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.447143 (E_RNA) where: Base-Base interactions energy: -1335.751 where: short stacking energy: -534.792 Base-Backbone interact. energy: -0.242 local terms energy: -532.453993 where: bonds (distance) C4'-P energy: -89.775 bonds (distance) P-C4' energy: -89.368 flat angles C4'-P-C4' energy: -111.374 flat angles P-C4'-P energy: -74.602 tors. eta vs tors. theta energy: -167.335 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1844.726116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.726116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.413397 (E_RNA) where: Base-Base interactions energy: -1326.246 where: short stacking energy: -536.723 Base-Backbone interact. energy: -0.370 local terms energy: -519.798245 where: bonds (distance) C4'-P energy: -76.363 bonds (distance) P-C4' energy: -91.759 flat angles C4'-P-C4' energy: -111.246 flat angles P-C4'-P energy: -75.308 tors. eta vs tors. theta energy: -165.123 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: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1806.995455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.995455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.080201 (E_RNA) where: Base-Base interactions energy: -1286.412 where: short stacking energy: -520.319 Base-Backbone interact. energy: -0.122 local terms energy: -522.546336 where: bonds (distance) C4'-P energy: -88.356 bonds (distance) P-C4' energy: -94.746 flat angles C4'-P-C4' energy: -114.598 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -158.124 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1756.386784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.386784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.087135 (E_RNA) where: Base-Base interactions energy: -1257.434 where: short stacking energy: -494.272 Base-Backbone interact. energy: -1.228 local terms energy: -499.424776 where: bonds (distance) C4'-P energy: -82.464 bonds (distance) P-C4' energy: -77.844 flat angles C4'-P-C4' energy: -103.491 flat angles P-C4'-P energy: -83.461 tors. eta vs tors. theta energy: -152.165 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1731.651929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.651929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.243006 (E_RNA) where: Base-Base interactions energy: -1250.828 where: short stacking energy: -492.324 Base-Backbone interact. energy: -0.622 local terms energy: -482.793430 where: bonds (distance) C4'-P energy: -87.333 bonds (distance) P-C4' energy: -89.452 flat angles C4'-P-C4' energy: -105.036 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -147.398 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1672.654857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.654857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.625324 (E_RNA) where: Base-Base interactions energy: -1186.563 where: short stacking energy: -464.909 Base-Backbone interact. energy: -1.902 local terms energy: -486.160441 where: bonds (distance) C4'-P energy: -79.051 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -107.733 flat angles P-C4'-P energy: -67.781 tors. eta vs tors. theta energy: -141.327 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1671.130613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.130613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.837662 (E_RNA) where: Base-Base interactions energy: -1210.133 where: short stacking energy: -470.814 Base-Backbone interact. energy: 1.150 local terms energy: -463.854573 where: bonds (distance) C4'-P energy: -64.897 bonds (distance) P-C4' energy: -80.789 flat angles C4'-P-C4' energy: -104.628 flat angles P-C4'-P energy: -64.894 tors. eta vs tors. theta energy: -148.646 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1635.579568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.579568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.318372 (E_RNA) where: Base-Base interactions energy: -1212.114 where: short stacking energy: -478.615 Base-Backbone interact. energy: -1.229 local terms energy: -424.975306 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -97.286 flat angles P-C4'-P energy: -65.132 tors. eta vs tors. theta energy: -140.834 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1977.932351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.932351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.307885 (E_RNA) where: Base-Base interactions energy: -1401.472 where: short stacking energy: -574.543 Base-Backbone interact. energy: -0.074 local terms energy: -577.761468 where: bonds (distance) C4'-P energy: -96.895 bonds (distance) P-C4' energy: -108.554 flat angles C4'-P-C4' energy: -115.581 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -172.422 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1920.217583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.217583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.182344 (E_RNA) where: Base-Base interactions energy: -1361.664 where: short stacking energy: -549.473 Base-Backbone interact. energy: 0.034 local terms energy: -559.552724 where: bonds (distance) C4'-P energy: -81.422 bonds (distance) P-C4' energy: -106.710 flat angles C4'-P-C4' energy: -115.058 flat angles P-C4'-P energy: -82.798 tors. eta vs tors. theta energy: -173.565 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1890.450413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.450413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.707533 (E_RNA) where: Base-Base interactions energy: -1338.250 where: short stacking energy: -552.848 Base-Backbone interact. energy: -1.169 local terms energy: -552.288542 where: bonds (distance) C4'-P energy: -91.810 bonds (distance) P-C4' energy: -99.101 flat angles C4'-P-C4' energy: -110.193 flat angles P-C4'-P energy: -78.491 tors. eta vs tors. theta energy: -172.693 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1858.502287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.502287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.782417 (E_RNA) where: Base-Base interactions energy: -1328.708 where: short stacking energy: -543.937 Base-Backbone interact. energy: 0.165 local terms energy: -531.239914 where: bonds (distance) C4'-P energy: -88.850 bonds (distance) P-C4' energy: -91.459 flat angles C4'-P-C4' energy: -110.911 flat angles P-C4'-P energy: -72.122 tors. eta vs tors. theta energy: -167.897 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1790.392143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.392143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.464996 (E_RNA) where: Base-Base interactions energy: -1268.015 where: short stacking energy: -499.524 Base-Backbone interact. energy: -0.537 local terms energy: -522.912821 where: bonds (distance) C4'-P energy: -86.885 bonds (distance) P-C4' energy: -97.506 flat angles C4'-P-C4' energy: -106.863 flat angles P-C4'-P energy: -74.342 tors. eta vs tors. theta energy: -157.317 Dist. restrs. and SS energy: 1.073 (S_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: 369 Temperature: 1.150000 Total energy: -1760.157561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.157561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.086773 (E_RNA) where: Base-Base interactions energy: -1261.849 where: short stacking energy: -519.960 Base-Backbone interact. energy: -0.601 local terms energy: -499.636043 where: bonds (distance) C4'-P energy: -93.923 bonds (distance) P-C4' energy: -83.775 flat angles C4'-P-C4' energy: -98.686 flat angles P-C4'-P energy: -65.908 tors. eta vs tors. theta energy: -157.343 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1757.050932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.050932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.624780 (E_RNA) where: Base-Base interactions energy: -1271.652 where: short stacking energy: -502.456 Base-Backbone interact. energy: -0.529 local terms energy: -486.443544 where: bonds (distance) C4'-P energy: -75.077 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -107.669 flat angles P-C4'-P energy: -76.636 tors. eta vs tors. theta energy: -161.510 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1709.360461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.360461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.333086 (E_RNA) where: Base-Base interactions energy: -1241.547 where: short stacking energy: -488.826 Base-Backbone interact. energy: 3.431 local terms energy: -472.216926 where: bonds (distance) C4'-P energy: -78.585 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -106.908 flat angles P-C4'-P energy: -68.316 tors. eta vs tors. theta energy: -144.877 Dist. restrs. and SS energy: 0.973 (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: 369 Temperature: 1.300000 Total energy: -1660.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.021266 (E_RNA) where: Base-Base interactions energy: -1194.819 where: short stacking energy: -467.442 Base-Backbone interact. energy: -0.066 local terms energy: -469.136155 where: bonds (distance) C4'-P energy: -85.410 bonds (distance) P-C4' energy: -84.267 flat angles C4'-P-C4' energy: -102.152 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -146.508 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1625.137609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.137609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.921587 (E_RNA) where: Base-Base interactions energy: -1178.929 where: short stacking energy: -448.907 Base-Backbone interact. energy: -0.820 local terms energy: -448.172507 where: bonds (distance) C4'-P energy: -69.448 bonds (distance) P-C4' energy: -93.336 flat angles C4'-P-C4' energy: -89.601 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -136.735 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1975.506450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.506450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.879835 (E_RNA) where: Base-Base interactions energy: -1418.407 where: short stacking energy: -569.277 Base-Backbone interact. energy: -0.653 local terms energy: -556.819679 where: bonds (distance) C4'-P energy: -93.708 bonds (distance) P-C4' energy: -94.880 flat angles C4'-P-C4' energy: -116.286 flat angles P-C4'-P energy: -83.655 tors. eta vs tors. theta energy: -168.290 Dist. restrs. and SS energy: 0.373 (S_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: 370 Temperature: 0.950000 Total energy: -1897.453536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.453536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.354329 (E_RNA) where: Base-Base interactions energy: -1352.315 where: short stacking energy: -548.636 Base-Backbone interact. energy: 2.176 local terms energy: -548.215298 where: bonds (distance) C4'-P energy: -92.865 bonds (distance) P-C4' energy: -99.386 flat angles C4'-P-C4' energy: -105.200 flat angles P-C4'-P energy: -73.740 tors. eta vs tors. theta energy: -177.025 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1874.137338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.137338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.456360 (E_RNA) where: Base-Base interactions energy: -1329.775 where: short stacking energy: -539.522 Base-Backbone interact. energy: -1.801 local terms energy: -543.880196 where: bonds (distance) C4'-P energy: -84.532 bonds (distance) P-C4' energy: -99.357 flat angles C4'-P-C4' energy: -115.675 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -175.165 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1838.775174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.775174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.767783 (E_RNA) where: Base-Base interactions energy: -1323.960 where: short stacking energy: -538.813 Base-Backbone interact. energy: -0.380 local terms energy: -515.428136 where: bonds (distance) C4'-P energy: -92.663 bonds (distance) P-C4' energy: -79.670 flat angles C4'-P-C4' energy: -112.732 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -164.271 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1795.259736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.259736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.989538 (E_RNA) where: Base-Base interactions energy: -1292.653 where: short stacking energy: -509.721 Base-Backbone interact. energy: -0.762 local terms energy: -502.574660 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -79.258 flat angles C4'-P-C4' energy: -106.311 flat angles P-C4'-P energy: -74.647 tors. eta vs tors. theta energy: -156.788 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1746.602373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.602373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.819889 (E_RNA) where: Base-Base interactions energy: -1241.719 where: short stacking energy: -492.189 Base-Backbone interact. energy: -1.612 local terms energy: -505.488923 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -86.528 flat angles C4'-P-C4' energy: -102.473 flat angles P-C4'-P energy: -82.304 tors. eta vs tors. theta energy: -156.062 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1720.204881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.204881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.841682 (E_RNA) where: Base-Base interactions energy: -1264.436 where: short stacking energy: -485.391 Base-Backbone interact. energy: -0.933 local terms energy: -456.472690 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -82.468 flat angles C4'-P-C4' energy: -102.193 flat angles P-C4'-P energy: -73.741 tors. eta vs tors. theta energy: -140.550 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1715.946977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.946977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.678564 (E_RNA) where: Base-Base interactions energy: -1227.968 where: short stacking energy: -494.375 Base-Backbone interact. energy: 2.709 local terms energy: -492.419520 where: bonds (distance) C4'-P energy: -67.898 bonds (distance) P-C4' energy: -81.183 flat angles C4'-P-C4' energy: -110.948 flat angles P-C4'-P energy: -79.211 tors. eta vs tors. theta energy: -153.180 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1662.577319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.577319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.201896 (E_RNA) where: Base-Base interactions energy: -1202.385 where: short stacking energy: -479.551 Base-Backbone interact. energy: -2.714 local terms energy: -462.102930 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -77.923 flat angles C4'-P-C4' energy: -104.101 flat angles P-C4'-P energy: -61.887 tors. eta vs tors. theta energy: -147.066 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1628.254169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.254169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.552684 (E_RNA) where: Base-Base interactions energy: -1187.773 where: short stacking energy: -466.313 Base-Backbone interact. energy: 3.677 local terms energy: -445.456940 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -70.655 flat angles C4'-P-C4' energy: -93.707 flat angles P-C4'-P energy: -73.119 tors. eta vs tors. theta energy: -144.228 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1963.658949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.658949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.327657 (E_RNA) where: Base-Base interactions energy: -1395.728 where: short stacking energy: -571.851 Base-Backbone interact. energy: -1.903 local terms energy: -566.696503 where: bonds (distance) C4'-P energy: -86.225 bonds (distance) P-C4' energy: -101.463 flat angles C4'-P-C4' energy: -119.883 flat angles P-C4'-P energy: -80.978 tors. eta vs tors. theta energy: -178.147 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1900.092420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.092420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.259503 (E_RNA) where: Base-Base interactions energy: -1348.303 where: short stacking energy: -553.991 Base-Backbone interact. energy: 3.409 local terms energy: -556.365656 where: bonds (distance) C4'-P energy: -94.014 bonds (distance) P-C4' energy: -100.746 flat angles C4'-P-C4' energy: -102.062 flat angles P-C4'-P energy: -83.505 tors. eta vs tors. theta energy: -176.038 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1877.136649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.136649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.172412 (E_RNA) where: Base-Base interactions energy: -1343.228 where: short stacking energy: -550.360 Base-Backbone interact. energy: -0.904 local terms energy: -534.039699 where: bonds (distance) C4'-P energy: -94.427 bonds (distance) P-C4' energy: -93.413 flat angles C4'-P-C4' energy: -100.315 flat angles P-C4'-P energy: -76.758 tors. eta vs tors. theta energy: -169.126 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1846.092870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.092870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.917381 (E_RNA) where: Base-Base interactions energy: -1335.128 where: short stacking energy: -545.461 Base-Backbone interact. energy: -0.908 local terms energy: -510.881990 where: bonds (distance) C4'-P energy: -77.164 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -111.973 flat angles P-C4'-P energy: -69.008 tors. eta vs tors. theta energy: -169.034 Dist. restrs. and SS energy: 0.825 (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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1821.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.966884 (E_RNA) where: Base-Base interactions energy: -1300.510 where: short stacking energy: -523.074 Base-Backbone interact. energy: -0.748 local terms energy: -520.708830 where: bonds (distance) C4'-P energy: -80.199 bonds (distance) P-C4' energy: -104.762 flat angles C4'-P-C4' energy: -106.691 flat angles P-C4'-P energy: -67.228 tors. eta vs tors. theta energy: -161.830 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1739.742042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.742042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.118634 (E_RNA) where: Base-Base interactions energy: -1252.111 where: short stacking energy: -489.449 Base-Backbone interact. energy: -0.404 local terms energy: -489.604151 where: bonds (distance) C4'-P energy: -82.111 bonds (distance) P-C4' energy: -93.246 flat angles C4'-P-C4' energy: -100.366 flat angles P-C4'-P energy: -66.895 tors. eta vs tors. theta energy: -146.986 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1713.365838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.789548 (E_RNA) where: Base-Base interactions energy: -1244.234 where: short stacking energy: -497.233 Base-Backbone interact. energy: -0.459 local terms energy: -470.097096 where: bonds (distance) C4'-P energy: -81.866 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -95.976 flat angles P-C4'-P energy: -67.814 tors. eta vs tors. theta energy: -157.725 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1698.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.392200 (E_RNA) where: Base-Base interactions energy: -1221.751 where: short stacking energy: -479.794 Base-Backbone interact. energy: 2.816 local terms energy: -482.456386 where: bonds (distance) C4'-P energy: -87.862 bonds (distance) P-C4' energy: -91.842 flat angles C4'-P-C4' energy: -100.511 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -147.702 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1679.920073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.920073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.867979 (E_RNA) where: Base-Base interactions energy: -1199.325 where: short stacking energy: -469.498 Base-Backbone interact. energy: 0.289 local terms energy: -482.831905 where: bonds (distance) C4'-P energy: -82.525 bonds (distance) P-C4' energy: -75.901 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -73.274 tors. eta vs tors. theta energy: -146.422 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1663.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.529722 (E_RNA) where: Base-Base interactions energy: -1193.797 where: short stacking energy: -471.078 Base-Backbone interact. energy: 3.217 local terms energy: -475.949438 where: bonds (distance) C4'-P energy: -83.606 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -103.761 flat angles P-C4'-P energy: -60.059 tors. eta vs tors. theta energy: -154.328 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1967.496823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.496823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.536423 (E_RNA) where: Base-Base interactions energy: -1411.098 where: short stacking energy: -575.727 Base-Backbone interact. energy: -0.776 local terms energy: -556.662211 where: bonds (distance) C4'-P energy: -96.602 bonds (distance) P-C4' energy: -95.190 flat angles C4'-P-C4' energy: -109.561 flat angles P-C4'-P energy: -80.044 tors. eta vs tors. theta energy: -175.265 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1901.196200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.196200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.877614 (E_RNA) where: Base-Base interactions energy: -1360.494 where: short stacking energy: -540.652 Base-Backbone interact. energy: -0.668 local terms energy: -540.715665 where: bonds (distance) C4'-P energy: -90.344 bonds (distance) P-C4' energy: -96.196 flat angles C4'-P-C4' energy: -106.867 flat angles P-C4'-P energy: -82.258 tors. eta vs tors. theta energy: -165.051 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1880.922362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.922362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.774477 (E_RNA) where: Base-Base interactions energy: -1357.613 where: short stacking energy: -559.778 Base-Backbone interact. energy: -0.818 local terms energy: -523.343613 where: bonds (distance) C4'-P energy: -83.727 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -110.751 flat angles P-C4'-P energy: -79.381 tors. eta vs tors. theta energy: -171.109 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1821.618306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.618306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.851514 (E_RNA) where: Base-Base interactions energy: -1295.832 where: short stacking energy: -524.403 Base-Backbone interact. energy: -0.191 local terms energy: -526.829429 where: bonds (distance) C4'-P energy: -95.791 bonds (distance) P-C4' energy: -79.498 flat angles C4'-P-C4' energy: -113.946 flat angles P-C4'-P energy: -79.611 tors. eta vs tors. theta energy: -157.984 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1833.020848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.020848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.553636 (E_RNA) where: Base-Base interactions energy: -1310.318 where: short stacking energy: -536.974 Base-Backbone interact. energy: -0.390 local terms energy: -523.845957 where: bonds (distance) C4'-P energy: -86.182 bonds (distance) P-C4' energy: -86.535 flat angles C4'-P-C4' energy: -101.811 flat angles P-C4'-P energy: -80.159 tors. eta vs tors. theta energy: -169.159 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1762.830798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.830798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.877168 (E_RNA) where: Base-Base interactions energy: -1265.562 where: short stacking energy: -507.604 Base-Backbone interact. energy: -1.258 local terms energy: -497.057208 where: bonds (distance) C4'-P energy: -80.501 bonds (distance) P-C4' energy: -77.940 flat angles C4'-P-C4' energy: -106.242 flat angles P-C4'-P energy: -77.289 tors. eta vs tors. theta energy: -155.086 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1743.306183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.306183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.916093 (E_RNA) where: Base-Base interactions energy: -1245.145 where: short stacking energy: -486.242 Base-Backbone interact. energy: 1.503 local terms energy: -501.274100 where: bonds (distance) C4'-P energy: -89.184 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -106.234 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -159.819 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1694.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.797728 (E_RNA) where: Base-Base interactions energy: -1227.401 where: short stacking energy: -480.966 Base-Backbone interact. energy: -0.270 local terms energy: -469.126324 where: bonds (distance) C4'-P energy: -79.244 bonds (distance) P-C4' energy: -86.010 flat angles C4'-P-C4' energy: -97.826 flat angles P-C4'-P energy: -60.622 tors. eta vs tors. theta energy: -145.426 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1672.386798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.386798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.932917 (E_RNA) where: Base-Base interactions energy: -1232.257 where: short stacking energy: -478.592 Base-Backbone interact. energy: 0.866 local terms energy: -442.542089 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -82.806 flat angles C4'-P-C4' energy: -98.923 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -145.004 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1622.998001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.998001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.628557 (E_RNA) where: Base-Base interactions energy: -1168.435 where: short stacking energy: -444.043 Base-Backbone interact. energy: -0.259 local terms energy: -456.934230 where: bonds (distance) C4'-P energy: -85.636 bonds (distance) P-C4' energy: -67.781 flat angles C4'-P-C4' energy: -96.894 flat angles P-C4'-P energy: -59.197 tors. eta vs tors. theta energy: -147.425 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1944.385466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.385466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.283440 (E_RNA) where: Base-Base interactions energy: -1374.003 where: short stacking energy: -554.563 Base-Backbone interact. energy: -0.838 local terms energy: -570.442017 where: bonds (distance) C4'-P energy: -92.653 bonds (distance) P-C4' energy: -100.624 flat angles C4'-P-C4' energy: -120.703 flat angles P-C4'-P energy: -80.614 tors. eta vs tors. theta energy: -175.848 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1931.614100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.614100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.136655 (E_RNA) where: Base-Base interactions energy: -1370.401 where: short stacking energy: -556.385 Base-Backbone interact. energy: -1.491 local terms energy: -560.244432 where: bonds (distance) C4'-P energy: -95.191 bonds (distance) P-C4' energy: -93.065 flat angles C4'-P-C4' energy: -116.879 flat angles P-C4'-P energy: -79.897 tors. eta vs tors. theta energy: -175.214 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1866.335479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.335479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.316361 (E_RNA) where: Base-Base interactions energy: -1338.937 where: short stacking energy: -539.210 Base-Backbone interact. energy: -0.324 local terms energy: -528.055332 where: bonds (distance) C4'-P energy: -91.276 bonds (distance) P-C4' energy: -89.254 flat angles C4'-P-C4' energy: -108.891 flat angles P-C4'-P energy: -78.870 tors. eta vs tors. theta energy: -159.765 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: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1811.628599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.628599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.112439 (E_RNA) where: Base-Base interactions energy: -1298.502 where: short stacking energy: -518.277 Base-Backbone interact. energy: -0.002 local terms energy: -515.608842 where: bonds (distance) C4'-P energy: -91.951 bonds (distance) P-C4' energy: -89.524 flat angles C4'-P-C4' energy: -104.956 flat angles P-C4'-P energy: -73.324 tors. eta vs tors. theta energy: -155.853 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1777.259968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.259968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.384756 (E_RNA) where: Base-Base interactions energy: -1270.538 where: short stacking energy: -515.177 Base-Backbone interact. energy: -1.455 local terms energy: -506.392393 where: bonds (distance) C4'-P energy: -75.126 bonds (distance) P-C4' energy: -92.859 flat angles C4'-P-C4' energy: -109.962 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -158.721 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1746.256278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.256278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.184407 (E_RNA) where: Base-Base interactions energy: -1263.991 where: short stacking energy: -506.712 Base-Backbone interact. energy: 0.091 local terms energy: -483.284596 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -90.761 flat angles C4'-P-C4' energy: -99.314 flat angles P-C4'-P energy: -72.748 tors. eta vs tors. theta energy: -156.413 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1749.597191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.597191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.137017 (E_RNA) where: Base-Base interactions energy: -1252.596 where: short stacking energy: -497.933 Base-Backbone interact. energy: -1.619 local terms energy: -496.921258 where: bonds (distance) C4'-P energy: -86.298 bonds (distance) P-C4' energy: -79.440 flat angles C4'-P-C4' energy: -108.413 flat angles P-C4'-P energy: -66.695 tors. eta vs tors. theta energy: -156.074 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1710.382009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.382009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.252849 (E_RNA) where: Base-Base interactions energy: -1246.706 where: short stacking energy: -481.818 Base-Backbone interact. energy: -1.023 local terms energy: -463.523849 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -78.603 flat angles C4'-P-C4' energy: -105.745 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -145.078 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1660.143859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.143859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.260642 (E_RNA) where: Base-Base interactions energy: -1210.391 where: short stacking energy: -465.269 Base-Backbone interact. energy: -0.753 local terms energy: -451.116797 where: bonds (distance) C4'-P energy: -79.475 bonds (distance) P-C4' energy: -76.661 flat angles C4'-P-C4' energy: -89.566 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -144.492 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1610.652797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.398841 (E_RNA) where: Base-Base interactions energy: -1185.688 where: short stacking energy: -447.219 Base-Backbone interact. energy: -1.290 local terms energy: -425.420667 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -98.450 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -139.398 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1953.971929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.971929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.983029 (E_RNA) where: Base-Base interactions energy: -1379.478 where: short stacking energy: -547.937 Base-Backbone interact. energy: 0.168 local terms energy: -575.673479 where: bonds (distance) C4'-P energy: -93.572 bonds (distance) P-C4' energy: -104.936 flat angles C4'-P-C4' energy: -115.934 flat angles P-C4'-P energy: -88.561 tors. eta vs tors. theta energy: -172.671 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1926.979399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.979399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.943431 (E_RNA) where: Base-Base interactions energy: -1372.762 where: short stacking energy: -572.260 Base-Backbone interact. energy: 0.892 local terms energy: -556.073031 where: bonds (distance) C4'-P energy: -89.803 bonds (distance) P-C4' energy: -96.495 flat angles C4'-P-C4' energy: -117.134 flat angles P-C4'-P energy: -83.048 tors. eta vs tors. theta energy: -169.592 Dist. restrs. and SS energy: 0.964 (S_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: 374 Temperature: 1.000000 Total energy: -1846.721839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.721839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.977349 (E_RNA) where: Base-Base interactions energy: -1321.672 where: short stacking energy: -532.948 Base-Backbone interact. energy: 1.477 local terms energy: -527.782321 where: bonds (distance) C4'-P energy: -84.180 bonds (distance) P-C4' energy: -93.515 flat angles C4'-P-C4' energy: -104.848 flat angles P-C4'-P energy: -81.410 tors. eta vs tors. theta energy: -163.829 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1827.209707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.209707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.349055 (E_RNA) where: Base-Base interactions energy: -1295.784 where: short stacking energy: -524.056 Base-Backbone interact. energy: -0.009 local terms energy: -532.556381 where: bonds (distance) C4'-P energy: -85.972 bonds (distance) P-C4' energy: -105.822 flat angles C4'-P-C4' energy: -105.528 flat angles P-C4'-P energy: -74.237 tors. eta vs tors. theta energy: -160.998 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1791.751169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.751169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.596423 (E_RNA) where: Base-Base interactions energy: -1300.394 where: short stacking energy: -518.515 Base-Backbone interact. energy: -0.930 local terms energy: -491.272756 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -90.007 flat angles C4'-P-C4' energy: -101.664 flat angles P-C4'-P energy: -73.099 tors. eta vs tors. theta energy: -156.663 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1739.961384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.961384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.318414 (E_RNA) where: Base-Base interactions energy: -1235.878 where: short stacking energy: -483.295 Base-Backbone interact. energy: 2.819 local terms energy: -508.259701 where: bonds (distance) C4'-P energy: -87.770 bonds (distance) P-C4' energy: -89.941 flat angles C4'-P-C4' energy: -108.848 flat angles P-C4'-P energy: -74.190 tors. eta vs tors. theta energy: -147.511 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1766.974052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.974052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.213432 (E_RNA) where: Base-Base interactions energy: -1277.907 where: short stacking energy: -496.341 Base-Backbone interact. energy: -0.033 local terms energy: -490.272855 where: bonds (distance) C4'-P energy: -80.470 bonds (distance) P-C4' energy: -75.514 flat angles C4'-P-C4' energy: -94.880 flat angles P-C4'-P energy: -77.894 tors. eta vs tors. theta energy: -161.516 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1698.933759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.933759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.330128 (E_RNA) where: Base-Base interactions energy: -1201.740 where: short stacking energy: -484.390 Base-Backbone interact. energy: -0.046 local terms energy: -501.543479 where: bonds (distance) C4'-P energy: -78.271 bonds (distance) P-C4' energy: -89.063 flat angles C4'-P-C4' energy: -102.259 flat angles P-C4'-P energy: -78.238 tors. eta vs tors. theta energy: -153.712 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1648.614117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.614117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.281517 (E_RNA) where: Base-Base interactions energy: -1176.392 where: short stacking energy: -463.903 Base-Backbone interact. energy: 1.158 local terms energy: -475.046748 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -87.407 flat angles C4'-P-C4' energy: -96.138 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -143.963 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1622.750497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.750497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.939936 (E_RNA) where: Base-Base interactions energy: -1162.210 where: short stacking energy: -457.083 Base-Backbone interact. energy: -0.684 local terms energy: -462.046761 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -80.481 flat angles C4'-P-C4' energy: -93.214 flat angles P-C4'-P energy: -70.276 tors. eta vs tors. theta energy: -143.005 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1963.234558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.234558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.928052 (E_RNA) where: Base-Base interactions energy: -1393.239 where: short stacking energy: -563.376 Base-Backbone interact. energy: -0.978 local terms energy: -569.711682 where: bonds (distance) C4'-P energy: -99.406 bonds (distance) P-C4' energy: -91.350 flat angles C4'-P-C4' energy: -119.115 flat angles P-C4'-P energy: -86.397 tors. eta vs tors. theta energy: -173.445 Dist. restrs. and SS energy: 0.693 (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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1878.970069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.970069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.838595 (E_RNA) where: Base-Base interactions energy: -1336.262 where: short stacking energy: -539.426 Base-Backbone interact. energy: 0.586 local terms energy: -544.163312 where: bonds (distance) C4'-P energy: -88.377 bonds (distance) P-C4' energy: -95.801 flat angles C4'-P-C4' energy: -118.061 flat angles P-C4'-P energy: -75.974 tors. eta vs tors. theta energy: -165.951 Dist. restrs. and SS energy: 0.869 (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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1905.137060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.137060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.122016 (E_RNA) where: Base-Base interactions energy: -1374.115 where: short stacking energy: -556.904 Base-Backbone interact. energy: -0.759 local terms energy: -531.248254 where: bonds (distance) C4'-P energy: -84.916 bonds (distance) P-C4' energy: -92.703 flat angles C4'-P-C4' energy: -96.708 flat angles P-C4'-P energy: -79.670 tors. eta vs tors. theta energy: -177.252 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1827.811484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.811484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.541484 (E_RNA) where: Base-Base interactions energy: -1298.366 where: short stacking energy: -525.470 Base-Backbone interact. energy: 2.740 local terms energy: -532.915601 where: bonds (distance) C4'-P energy: -84.136 bonds (distance) P-C4' energy: -95.885 flat angles C4'-P-C4' energy: -106.268 flat angles P-C4'-P energy: -86.828 tors. eta vs tors. theta energy: -159.798 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1795.336236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.336236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.834112 (E_RNA) where: Base-Base interactions energy: -1292.087 where: short stacking energy: -526.116 Base-Backbone interact. energy: 1.060 local terms energy: -505.806828 where: bonds (distance) C4'-P energy: -81.576 bonds (distance) P-C4' energy: -93.924 flat angles C4'-P-C4' energy: -108.846 flat angles P-C4'-P energy: -63.879 tors. eta vs tors. theta energy: -157.581 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1743.180696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.180696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.198196 (E_RNA) where: Base-Base interactions energy: -1251.180 where: short stacking energy: -499.595 Base-Backbone interact. energy: -0.302 local terms energy: -493.716618 where: bonds (distance) C4'-P energy: -88.165 bonds (distance) P-C4' energy: -81.460 flat angles C4'-P-C4' energy: -101.333 flat angles P-C4'-P energy: -67.867 tors. eta vs tors. theta energy: -154.891 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1754.423369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.423369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.296368 (E_RNA) where: Base-Base interactions energy: -1264.404 where: short stacking energy: -501.627 Base-Backbone interact. energy: -0.211 local terms energy: -490.681737 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -76.971 flat angles C4'-P-C4' energy: -106.272 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -164.848 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1673.166892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.166892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.869576 (E_RNA) where: Base-Base interactions energy: -1214.152 where: short stacking energy: -482.250 Base-Backbone interact. energy: -0.450 local terms energy: -460.267059 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -82.638 flat angles C4'-P-C4' energy: -92.663 flat angles P-C4'-P energy: -69.755 tors. eta vs tors. theta energy: -148.486 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1651.313608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.313608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.752630 (E_RNA) where: Base-Base interactions energy: -1196.244 where: short stacking energy: -468.277 Base-Backbone interact. energy: -0.055 local terms energy: -456.453300 where: bonds (distance) C4'-P energy: -78.433 bonds (distance) P-C4' energy: -80.343 flat angles C4'-P-C4' energy: -93.407 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -142.603 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1656.156882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.156882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.924740 (E_RNA) where: Base-Base interactions energy: -1199.702 where: short stacking energy: -472.427 Base-Backbone interact. energy: -0.848 local terms energy: -457.374874 where: bonds (distance) C4'-P energy: -74.196 bonds (distance) P-C4' energy: -83.603 flat angles C4'-P-C4' energy: -103.436 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -144.329 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1948.574990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.574990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.627498 (E_RNA) where: Base-Base interactions energy: -1397.120 where: short stacking energy: -566.181 Base-Backbone interact. energy: -1.621 local terms energy: -550.887114 where: bonds (distance) C4'-P energy: -90.928 bonds (distance) P-C4' energy: -94.331 flat angles C4'-P-C4' energy: -113.590 flat angles P-C4'-P energy: -82.785 tors. eta vs tors. theta energy: -169.254 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1907.591728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.591728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.290881 (E_RNA) where: Base-Base interactions energy: -1365.649 where: short stacking energy: -562.741 Base-Backbone interact. energy: -0.077 local terms energy: -542.564799 where: bonds (distance) C4'-P energy: -96.679 bonds (distance) P-C4' energy: -96.073 flat angles C4'-P-C4' energy: -103.389 flat angles P-C4'-P energy: -77.636 tors. eta vs tors. theta energy: -168.787 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1899.638829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.638829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.682161 (E_RNA) where: Base-Base interactions energy: -1355.583 where: short stacking energy: -556.926 Base-Backbone interact. energy: -0.368 local terms energy: -544.730915 where: bonds (distance) C4'-P energy: -93.693 bonds (distance) P-C4' energy: -90.868 flat angles C4'-P-C4' energy: -113.310 flat angles P-C4'-P energy: -75.404 tors. eta vs tors. theta energy: -171.456 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1842.457922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.457922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.888872 (E_RNA) where: Base-Base interactions energy: -1299.105 where: short stacking energy: -511.668 Base-Backbone interact. energy: -0.114 local terms energy: -544.669729 where: bonds (distance) C4'-P energy: -86.370 bonds (distance) P-C4' energy: -98.650 flat angles C4'-P-C4' energy: -117.205 flat angles P-C4'-P energy: -80.478 tors. eta vs tors. theta energy: -161.966 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1775.155356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.155356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.503039 (E_RNA) where: Base-Base interactions energy: -1259.589 where: short stacking energy: -500.874 Base-Backbone interact. energy: -2.568 local terms energy: -514.345885 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -100.300 flat angles C4'-P-C4' energy: -113.702 flat angles P-C4'-P energy: -69.144 tors. eta vs tors. theta energy: -148.627 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1776.231015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.231015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.715493 (E_RNA) where: Base-Base interactions energy: -1261.565 where: short stacking energy: -502.678 Base-Backbone interact. energy: -0.483 local terms energy: -515.666867 where: bonds (distance) C4'-P energy: -92.783 bonds (distance) P-C4' energy: -89.556 flat angles C4'-P-C4' energy: -102.306 flat angles P-C4'-P energy: -78.403 tors. eta vs tors. theta energy: -152.619 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1713.460802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.460802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.500562 (E_RNA) where: Base-Base interactions energy: -1264.559 where: short stacking energy: -493.283 Base-Backbone interact. energy: 0.369 local terms energy: -450.311071 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -85.435 flat angles C4'-P-C4' energy: -97.817 flat angles P-C4'-P energy: -64.764 tors. eta vs tors. theta energy: -156.044 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1726.152000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.152000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.869408 (E_RNA) where: Base-Base interactions energy: -1245.543 where: short stacking energy: -490.683 Base-Backbone interact. energy: -0.491 local terms energy: -481.835515 where: bonds (distance) C4'-P energy: -85.106 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -101.934 flat angles P-C4'-P energy: -68.399 tors. eta vs tors. theta energy: -155.951 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1652.869973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.869973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.781271 (E_RNA) where: Base-Base interactions energy: -1223.534 where: short stacking energy: -480.068 Base-Backbone interact. energy: -0.145 local terms energy: -431.102747 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -63.682 flat angles C4'-P-C4' energy: -100.165 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -143.110 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1644.224555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.224555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.449123 (E_RNA) where: Base-Base interactions energy: -1191.254 where: short stacking energy: -475.740 Base-Backbone interact. energy: -1.301 local terms energy: -454.893813 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -77.876 flat angles C4'-P-C4' energy: -91.459 flat angles P-C4'-P energy: -76.224 tors. eta vs tors. theta energy: -139.754 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1962.853295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.853295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.615346 (E_RNA) where: Base-Base interactions energy: -1407.398 where: short stacking energy: -575.007 Base-Backbone interact. energy: -0.557 local terms energy: -555.660017 where: bonds (distance) C4'-P energy: -84.550 bonds (distance) P-C4' energy: -91.241 flat angles C4'-P-C4' energy: -113.375 flat angles P-C4'-P energy: -90.572 tors. eta vs tors. theta energy: -175.921 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1902.437198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.437198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.945750 (E_RNA) where: Base-Base interactions energy: -1351.844 where: short stacking energy: -563.622 Base-Backbone interact. energy: 0.648 local terms energy: -552.750233 where: bonds (distance) C4'-P energy: -92.154 bonds (distance) P-C4' energy: -93.453 flat angles C4'-P-C4' energy: -114.679 flat angles P-C4'-P energy: -81.006 tors. eta vs tors. theta energy: -171.458 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1884.005123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.005123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.932001 (E_RNA) where: Base-Base interactions energy: -1328.642 where: short stacking energy: -534.957 Base-Backbone interact. energy: -0.494 local terms energy: -555.796826 where: bonds (distance) C4'-P energy: -97.451 bonds (distance) P-C4' energy: -90.866 flat angles C4'-P-C4' energy: -110.298 flat angles P-C4'-P energy: -80.330 tors. eta vs tors. theta energy: -176.852 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1820.475657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.475657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.963796 (E_RNA) where: Base-Base interactions energy: -1290.234 where: short stacking energy: -516.688 Base-Backbone interact. energy: 1.342 local terms energy: -533.072310 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -97.099 flat angles C4'-P-C4' energy: -112.421 flat angles P-C4'-P energy: -69.436 tors. eta vs tors. theta energy: -159.979 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1787.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.489743 (E_RNA) where: Base-Base interactions energy: -1280.516 where: short stacking energy: -512.693 Base-Backbone interact. energy: -0.597 local terms energy: -508.376847 where: bonds (distance) C4'-P energy: -80.611 bonds (distance) P-C4' energy: -82.040 flat angles C4'-P-C4' energy: -107.894 flat angles P-C4'-P energy: -75.161 tors. eta vs tors. theta energy: -162.670 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1770.983996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.983996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.041888 (E_RNA) where: Base-Base interactions energy: -1276.280 where: short stacking energy: -497.428 Base-Backbone interact. energy: -0.969 local terms energy: -495.792968 where: bonds (distance) C4'-P energy: -75.653 bonds (distance) P-C4' energy: -91.888 flat angles C4'-P-C4' energy: -104.444 flat angles P-C4'-P energy: -67.102 tors. eta vs tors. theta energy: -156.706 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1714.279270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.279270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.846260 (E_RNA) where: Base-Base interactions energy: -1262.981 where: short stacking energy: -493.266 Base-Backbone interact. energy: -0.006 local terms energy: -452.859393 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -97.330 flat angles P-C4'-P energy: -61.204 tors. eta vs tors. theta energy: -146.037 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1714.097508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.097508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.620921 (E_RNA) where: Base-Base interactions energy: -1234.354 where: short stacking energy: -500.066 Base-Backbone interact. energy: -0.293 local terms energy: -482.974480 where: bonds (distance) C4'-P energy: -78.862 bonds (distance) P-C4' energy: -89.409 flat angles C4'-P-C4' energy: -90.961 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -152.316 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1680.665914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.665914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.314619 (E_RNA) where: Base-Base interactions energy: -1207.498 where: short stacking energy: -478.251 Base-Backbone interact. energy: -0.989 local terms energy: -474.827535 where: bonds (distance) C4'-P energy: -71.774 bonds (distance) P-C4' energy: -83.199 flat angles C4'-P-C4' energy: -98.238 flat angles P-C4'-P energy: -69.190 tors. eta vs tors. theta energy: -152.427 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1609.087357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.087357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.049554 (E_RNA) where: Base-Base interactions energy: -1182.707 where: short stacking energy: -457.019 Base-Backbone interact. energy: 2.833 local terms energy: -431.175523 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -98.617 flat angles P-C4'-P energy: -61.569 tors. eta vs tors. theta energy: -140.351 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1969.731648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.731648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.674013 (E_RNA) where: Base-Base interactions energy: -1399.619 where: short stacking energy: -560.592 Base-Backbone interact. energy: -1.081 local terms energy: -569.973684 where: bonds (distance) C4'-P energy: -100.455 bonds (distance) P-C4' energy: -103.714 flat angles C4'-P-C4' energy: -116.713 flat angles P-C4'-P energy: -77.024 tors. eta vs tors. theta energy: -172.068 Dist. restrs. and SS energy: 0.942 (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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1913.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.426341 (E_RNA) where: Base-Base interactions energy: -1372.213 where: short stacking energy: -548.253 Base-Backbone interact. energy: -0.361 local terms energy: -541.851939 where: bonds (distance) C4'-P energy: -96.027 bonds (distance) P-C4' energy: -87.480 flat angles C4'-P-C4' energy: -109.065 flat angles P-C4'-P energy: -78.577 tors. eta vs tors. theta energy: -170.703 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1878.674517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.674517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.445125 (E_RNA) where: Base-Base interactions energy: -1334.494 where: short stacking energy: -545.008 Base-Backbone interact. energy: -0.657 local terms energy: -544.294716 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -104.183 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -71.623 tors. eta vs tors. theta energy: -170.955 Dist. restrs. and SS energy: 0.771 (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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1848.045844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.045844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.594663 (E_RNA) where: Base-Base interactions energy: -1310.952 where: short stacking energy: -532.521 Base-Backbone interact. energy: -0.900 local terms energy: -537.742635 where: bonds (distance) C4'-P energy: -89.367 bonds (distance) P-C4' energy: -96.928 flat angles C4'-P-C4' energy: -108.948 flat angles P-C4'-P energy: -82.995 tors. eta vs tors. theta energy: -159.504 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1791.120062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.120062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.499358 (E_RNA) where: Base-Base interactions energy: -1281.723 where: short stacking energy: -508.871 Base-Backbone interact. energy: 1.337 local terms energy: -512.113523 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -84.430 flat angles C4'-P-C4' energy: -103.879 flat angles P-C4'-P energy: -74.551 tors. eta vs tors. theta energy: -160.918 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1761.596655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.596655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.460544 (E_RNA) where: Base-Base interactions energy: -1252.531 where: short stacking energy: -510.172 Base-Backbone interact. energy: 6.689 local terms energy: -518.617979 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -88.525 flat angles C4'-P-C4' energy: -107.458 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -159.375 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1733.329818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.329818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.325469 (E_RNA) where: Base-Base interactions energy: -1251.179 where: short stacking energy: -492.750 Base-Backbone interact. energy: 1.424 local terms energy: -485.570833 where: bonds (distance) C4'-P energy: -89.293 bonds (distance) P-C4' energy: -84.865 flat angles C4'-P-C4' energy: -99.822 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -154.478 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1689.097807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.097807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.785879 (E_RNA) where: Base-Base interactions energy: -1228.643 where: short stacking energy: -480.011 Base-Backbone interact. energy: -0.141 local terms energy: -463.002176 where: bonds (distance) C4'-P energy: -70.711 bonds (distance) P-C4' energy: -73.658 flat angles C4'-P-C4' energy: -101.044 flat angles P-C4'-P energy: -74.379 tors. eta vs tors. theta energy: -143.210 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1678.142164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.142164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.751845 (E_RNA) where: Base-Base interactions energy: -1216.087 where: short stacking energy: -484.364 Base-Backbone interact. energy: -0.154 local terms energy: -463.510635 where: bonds (distance) C4'-P energy: -77.485 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -94.452 flat angles P-C4'-P energy: -67.777 tors. eta vs tors. theta energy: -159.090 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1634.053819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.053819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.176763 (E_RNA) where: Base-Base interactions energy: -1184.894 where: short stacking energy: -456.757 Base-Backbone interact. energy: 0.894 local terms energy: -453.176497 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -76.159 flat angles C4'-P-C4' energy: -108.779 flat angles P-C4'-P energy: -60.596 tors. eta vs tors. theta energy: -139.461 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1983.465230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.465230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.086873 (E_RNA) where: Base-Base interactions energy: -1410.884 where: short stacking energy: -572.189 Base-Backbone interact. energy: 0.177 local terms energy: -573.379869 where: bonds (distance) C4'-P energy: -98.143 bonds (distance) P-C4' energy: -101.421 flat angles C4'-P-C4' energy: -119.422 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -170.104 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1886.622193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.622193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.710517 (E_RNA) where: Base-Base interactions energy: -1352.326 where: short stacking energy: -557.444 Base-Backbone interact. energy: -0.317 local terms energy: -535.067716 where: bonds (distance) C4'-P energy: -104.389 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -112.352 flat angles P-C4'-P energy: -73.903 tors. eta vs tors. theta energy: -167.045 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1887.407898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.407898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.225950 (E_RNA) where: Base-Base interactions energy: -1358.177 where: short stacking energy: -554.172 Base-Backbone interact. energy: -0.071 local terms energy: -530.977354 where: bonds (distance) C4'-P energy: -92.290 bonds (distance) P-C4' energy: -92.325 flat angles C4'-P-C4' energy: -104.138 flat angles P-C4'-P energy: -73.661 tors. eta vs tors. theta energy: -168.563 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1814.182755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.182755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.119679 (E_RNA) where: Base-Base interactions energy: -1299.101 where: short stacking energy: -513.981 Base-Backbone interact. energy: -0.952 local terms energy: -515.067378 where: bonds (distance) C4'-P energy: -88.441 bonds (distance) P-C4' energy: -94.922 flat angles C4'-P-C4' energy: -104.070 flat angles P-C4'-P energy: -74.782 tors. eta vs tors. theta energy: -152.852 Dist. restrs. and SS energy: 0.937 (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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1804.940279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.940279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.052585 (E_RNA) where: Base-Base interactions energy: -1293.988 where: short stacking energy: -521.718 Base-Backbone interact. energy: -0.044 local terms energy: -512.020655 where: bonds (distance) C4'-P energy: -93.096 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -113.097 flat angles P-C4'-P energy: -73.392 tors. eta vs tors. theta energy: -161.955 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1738.558014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.558014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.848209 (E_RNA) where: Base-Base interactions energy: -1251.598 where: short stacking energy: -485.841 Base-Backbone interact. energy: -0.470 local terms energy: -487.780297 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -84.321 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -70.934 tors. eta vs tors. theta energy: -149.143 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: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1744.830274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.830274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.774063 (E_RNA) where: Base-Base interactions energy: -1272.480 where: short stacking energy: -508.731 Base-Backbone interact. energy: -0.464 local terms energy: -473.830185 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -81.716 flat angles C4'-P-C4' energy: -105.923 flat angles P-C4'-P energy: -72.577 tors. eta vs tors. theta energy: -145.728 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1706.772325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.772325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.783383 (E_RNA) where: Base-Base interactions energy: -1208.669 where: short stacking energy: -475.744 Base-Backbone interact. energy: -1.462 local terms energy: -498.651796 where: bonds (distance) C4'-P energy: -74.868 bonds (distance) P-C4' energy: -85.305 flat angles C4'-P-C4' energy: -109.180 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -154.981 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1656.129473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.129473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.785016 (E_RNA) where: Base-Base interactions energy: -1201.919 where: short stacking energy: -466.816 Base-Backbone interact. energy: -3.548 local terms energy: -452.317968 where: bonds (distance) C4'-P energy: -82.840 bonds (distance) P-C4' energy: -81.701 flat angles C4'-P-C4' energy: -89.640 flat angles P-C4'-P energy: -58.256 tors. eta vs tors. theta energy: -139.881 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1582.985447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.985447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.241345 (E_RNA) where: Base-Base interactions energy: -1153.031 where: short stacking energy: -452.457 Base-Backbone interact. energy: 3.222 local terms energy: -435.432073 where: bonds (distance) C4'-P energy: -69.448 bonds (distance) P-C4' energy: -79.544 flat angles C4'-P-C4' energy: -84.775 flat angles P-C4'-P energy: -59.190 tors. eta vs tors. theta energy: -142.475 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1986.829373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.829373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.792204 (E_RNA) where: Base-Base interactions energy: -1411.508 where: short stacking energy: -567.261 Base-Backbone interact. energy: -1.225 local terms energy: -575.058686 where: bonds (distance) C4'-P energy: -97.944 bonds (distance) P-C4' energy: -97.930 flat angles C4'-P-C4' energy: -118.719 flat angles P-C4'-P energy: -83.491 tors. eta vs tors. theta energy: -176.975 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1877.404137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.404137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.646903 (E_RNA) where: Base-Base interactions energy: -1338.440 where: short stacking energy: -546.923 Base-Backbone interact. energy: 0.356 local terms energy: -540.562778 where: bonds (distance) C4'-P energy: -93.421 bonds (distance) P-C4' energy: -95.300 flat angles C4'-P-C4' energy: -114.232 flat angles P-C4'-P energy: -77.390 tors. eta vs tors. theta energy: -160.219 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1886.163347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.163347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.118834 (E_RNA) where: Base-Base interactions energy: -1333.518 where: short stacking energy: -536.178 Base-Backbone interact. energy: -0.970 local terms energy: -552.631564 where: bonds (distance) C4'-P energy: -93.398 bonds (distance) P-C4' energy: -102.323 flat angles C4'-P-C4' energy: -107.608 flat angles P-C4'-P energy: -79.717 tors. eta vs tors. theta energy: -169.584 Dist. restrs. and SS energy: 0.955 (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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1807.541252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.541252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.547672 (E_RNA) where: Base-Base interactions energy: -1296.968 where: short stacking energy: -529.664 Base-Backbone interact. energy: -0.625 local terms energy: -510.954635 where: bonds (distance) C4'-P energy: -92.771 bonds (distance) P-C4' energy: -83.457 flat angles C4'-P-C4' energy: -105.441 flat angles P-C4'-P energy: -72.754 tors. eta vs tors. theta energy: -156.532 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1810.548403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.548403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.573395 (E_RNA) where: Base-Base interactions energy: -1299.587 where: short stacking energy: -511.622 Base-Backbone interact. energy: 2.353 local terms energy: -514.339037 where: bonds (distance) C4'-P energy: -89.634 bonds (distance) P-C4' energy: -81.967 flat angles C4'-P-C4' energy: -114.197 flat angles P-C4'-P energy: -72.198 tors. eta vs tors. theta energy: -156.344 Dist. restrs. and SS energy: 1.025 (S_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: 380 Temperature: 1.150000 Total energy: -1746.756524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.756524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.872731 (E_RNA) where: Base-Base interactions energy: -1268.401 where: short stacking energy: -505.438 Base-Backbone interact. energy: -0.135 local terms energy: -480.336875 where: bonds (distance) C4'-P energy: -80.064 bonds (distance) P-C4' energy: -83.371 flat angles C4'-P-C4' energy: -97.990 flat angles P-C4'-P energy: -66.007 tors. eta vs tors. theta energy: -152.906 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1735.779599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.779599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.045091 (E_RNA) where: Base-Base interactions energy: -1257.935 where: short stacking energy: -499.970 Base-Backbone interact. energy: -0.260 local terms energy: -478.850468 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -82.573 flat angles C4'-P-C4' energy: -111.568 flat angles P-C4'-P energy: -68.051 tors. eta vs tors. theta energy: -151.051 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1710.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.460323 (E_RNA) where: Base-Base interactions energy: -1238.314 where: short stacking energy: -494.634 Base-Backbone interact. energy: -0.759 local terms energy: -472.387621 where: bonds (distance) C4'-P energy: -89.513 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -103.090 flat angles P-C4'-P energy: -68.851 tors. eta vs tors. theta energy: -150.495 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1645.264650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.264650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.662282 (E_RNA) where: Base-Base interactions energy: -1196.432 where: short stacking energy: -474.139 Base-Backbone interact. energy: -1.005 local terms energy: -450.226147 where: bonds (distance) C4'-P energy: -78.360 bonds (distance) P-C4' energy: -81.249 flat angles C4'-P-C4' energy: -91.975 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -147.029 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1603.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.893078 (E_RNA) where: Base-Base interactions energy: -1150.396 where: short stacking energy: -434.804 Base-Backbone interact. energy: -0.209 local terms energy: -455.287693 where: bonds (distance) C4'-P energy: -78.415 bonds (distance) P-C4' energy: -86.631 flat angles C4'-P-C4' energy: -94.735 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -144.810 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1966.463926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.463926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.567876 (E_RNA) where: Base-Base interactions energy: -1402.744 where: short stacking energy: -565.034 Base-Backbone interact. energy: -2.713 local terms energy: -562.111242 where: bonds (distance) C4'-P energy: -88.446 bonds (distance) P-C4' energy: -101.824 flat angles C4'-P-C4' energy: -115.911 flat angles P-C4'-P energy: -84.146 tors. eta vs tors. theta energy: -171.784 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1907.147755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.147755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.268494 (E_RNA) where: Base-Base interactions energy: -1372.481 where: short stacking energy: -564.782 Base-Backbone interact. energy: -0.658 local terms energy: -535.129781 where: bonds (distance) C4'-P energy: -88.404 bonds (distance) P-C4' energy: -78.366 flat angles C4'-P-C4' energy: -119.604 flat angles P-C4'-P energy: -74.531 tors. eta vs tors. theta energy: -174.224 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: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1863.516581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.516581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.879792 (E_RNA) where: Base-Base interactions energy: -1324.536 where: short stacking energy: -539.336 Base-Backbone interact. energy: -0.775 local terms energy: -539.569536 where: bonds (distance) C4'-P energy: -94.153 bonds (distance) P-C4' energy: -88.875 flat angles C4'-P-C4' energy: -112.904 flat angles P-C4'-P energy: -77.949 tors. eta vs tors. theta energy: -165.689 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1811.413850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.413850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.366695 (E_RNA) where: Base-Base interactions energy: -1287.557 where: short stacking energy: -512.548 Base-Backbone interact. energy: -0.996 local terms energy: -523.813212 where: bonds (distance) C4'-P energy: -96.650 bonds (distance) P-C4' energy: -87.672 flat angles C4'-P-C4' energy: -110.021 flat angles P-C4'-P energy: -77.912 tors. eta vs tors. theta energy: -151.558 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1797.915097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.915097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.641585 (E_RNA) where: Base-Base interactions energy: -1286.996 where: short stacking energy: -520.851 Base-Backbone interact. energy: -1.068 local terms energy: -510.578257 where: bonds (distance) C4'-P energy: -81.112 bonds (distance) P-C4' energy: -85.292 flat angles C4'-P-C4' energy: -105.415 flat angles P-C4'-P energy: -76.333 tors. eta vs tors. theta energy: -162.427 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1760.614096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.614096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.249146 (E_RNA) where: Base-Base interactions energy: -1270.379 where: short stacking energy: -509.157 Base-Backbone interact. energy: 0.009 local terms energy: -491.879280 where: bonds (distance) C4'-P energy: -83.330 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -94.952 flat angles P-C4'-P energy: -67.497 tors. eta vs tors. theta energy: -154.460 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1720.065917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.065917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.625478 (E_RNA) where: Base-Base interactions energy: -1231.434 where: short stacking energy: -484.192 Base-Backbone interact. energy: -0.409 local terms energy: -489.782367 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -84.149 flat angles C4'-P-C4' energy: -100.877 flat angles P-C4'-P energy: -76.151 tors. eta vs tors. theta energy: -153.773 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1699.303509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.303509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.032775 (E_RNA) where: Base-Base interactions energy: -1229.213 where: short stacking energy: -478.848 Base-Backbone interact. energy: -0.845 local terms energy: -470.974938 where: bonds (distance) C4'-P energy: -82.413 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -100.944 flat angles P-C4'-P energy: -68.464 tors. eta vs tors. theta energy: -148.140 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1665.087697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.087697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.058581 (E_RNA) where: Base-Base interactions energy: -1194.792 where: short stacking energy: -462.493 Base-Backbone interact. energy: 0.008 local terms energy: -472.274137 where: bonds (distance) C4'-P energy: -80.262 bonds (distance) P-C4' energy: -78.912 flat angles C4'-P-C4' energy: -100.707 flat angles P-C4'-P energy: -65.506 tors. eta vs tors. theta energy: -146.887 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1610.915354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.915354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.210361 (E_RNA) where: Base-Base interactions energy: -1162.220 where: short stacking energy: -439.836 Base-Backbone interact. energy: -0.128 local terms energy: -449.861631 where: bonds (distance) C4'-P energy: -73.406 bonds (distance) P-C4' energy: -81.044 flat angles C4'-P-C4' energy: -109.557 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -139.620 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1959.411951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.411951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.696951 (E_RNA) where: Base-Base interactions energy: -1387.181 where: short stacking energy: -569.491 Base-Backbone interact. energy: -1.162 local terms energy: -572.354384 where: bonds (distance) C4'-P energy: -97.728 bonds (distance) P-C4' energy: -91.390 flat angles C4'-P-C4' energy: -113.905 flat angles P-C4'-P energy: -86.589 tors. eta vs tors. theta energy: -182.743 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1912.329389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.329389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.710107 (E_RNA) where: Base-Base interactions energy: -1365.983 where: short stacking energy: -553.075 Base-Backbone interact. energy: -0.820 local terms energy: -546.906475 where: bonds (distance) C4'-P energy: -98.241 bonds (distance) P-C4' energy: -90.694 flat angles C4'-P-C4' energy: -113.785 flat angles P-C4'-P energy: -80.001 tors. eta vs tors. theta energy: -164.186 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1857.944377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.944377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.572837 (E_RNA) where: Base-Base interactions energy: -1327.881 where: short stacking energy: -533.069 Base-Backbone interact. energy: -0.399 local terms energy: -530.292333 where: bonds (distance) C4'-P energy: -98.195 bonds (distance) P-C4' energy: -84.142 flat angles C4'-P-C4' energy: -108.562 flat angles P-C4'-P energy: -74.049 tors. eta vs tors. theta energy: -165.344 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1829.935942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.935942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.940793 (E_RNA) where: Base-Base interactions energy: -1288.813 where: short stacking energy: -526.315 Base-Backbone interact. energy: -0.812 local terms energy: -542.316273 where: bonds (distance) C4'-P energy: -92.934 bonds (distance) P-C4' energy: -98.054 flat angles C4'-P-C4' energy: -109.878 flat angles P-C4'-P energy: -79.020 tors. eta vs tors. theta energy: -162.431 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1791.261801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.261801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.444055 (E_RNA) where: Base-Base interactions energy: -1265.860 where: short stacking energy: -503.103 Base-Backbone interact. energy: -0.453 local terms energy: -526.131257 where: bonds (distance) C4'-P energy: -91.988 bonds (distance) P-C4' energy: -91.699 flat angles C4'-P-C4' energy: -108.687 flat angles P-C4'-P energy: -81.084 tors. eta vs tors. theta energy: -152.674 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1758.674402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.674402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.484041 (E_RNA) where: Base-Base interactions energy: -1266.874 where: short stacking energy: -492.811 Base-Backbone interact. energy: 1.567 local terms energy: -494.177279 where: bonds (distance) C4'-P energy: -87.392 bonds (distance) P-C4' energy: -87.921 flat angles C4'-P-C4' energy: -107.023 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -153.090 Dist. restrs. and SS energy: 0.810 (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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1726.836282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.836282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.675510 (E_RNA) where: Base-Base interactions energy: -1252.342 where: short stacking energy: -485.400 Base-Backbone interact. energy: -0.764 local terms energy: -474.569633 where: bonds (distance) C4'-P energy: -78.947 bonds (distance) P-C4' energy: -78.691 flat angles C4'-P-C4' energy: -94.868 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -153.215 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1713.367987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.367987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.245556 (E_RNA) where: Base-Base interactions energy: -1236.974 where: short stacking energy: -496.770 Base-Backbone interact. energy: 0.873 local terms energy: -479.144892 where: bonds (distance) C4'-P energy: -77.814 bonds (distance) P-C4' energy: -76.077 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -72.732 tors. eta vs tors. theta energy: -155.168 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: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1715.342925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.342925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.740124 (E_RNA) where: Base-Base interactions energy: -1222.136 where: short stacking energy: -484.147 Base-Backbone interact. energy: -0.473 local terms energy: -494.131662 where: bonds (distance) C4'-P energy: -81.414 bonds (distance) P-C4' energy: -88.852 flat angles C4'-P-C4' energy: -101.142 flat angles P-C4'-P energy: -72.914 tors. eta vs tors. theta energy: -149.810 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1626.470222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.470222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.190127 (E_RNA) where: Base-Base interactions energy: -1172.179 where: short stacking energy: -452.309 Base-Backbone interact. energy: -2.091 local terms energy: -453.920229 where: bonds (distance) C4'-P energy: -82.036 bonds (distance) P-C4' energy: -81.713 flat angles C4'-P-C4' energy: -95.790 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -142.688 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1944.329501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.329501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.523537 (E_RNA) where: Base-Base interactions energy: -1394.721 where: short stacking energy: -585.977 Base-Backbone interact. energy: -0.614 local terms energy: -550.188057 where: bonds (distance) C4'-P energy: -87.066 bonds (distance) P-C4' energy: -93.896 flat angles C4'-P-C4' energy: -115.450 flat angles P-C4'-P energy: -73.955 tors. eta vs tors. theta energy: -179.823 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1935.279630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.279630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.058225 (E_RNA) where: Base-Base interactions energy: -1392.211 where: short stacking energy: -563.817 Base-Backbone interact. energy: -0.993 local terms energy: -542.854744 where: bonds (distance) C4'-P energy: -93.062 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -120.032 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -176.866 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1864.944992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.944992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.295985 (E_RNA) where: Base-Base interactions energy: -1320.940 where: short stacking energy: -537.268 Base-Backbone interact. energy: -0.669 local terms energy: -544.686859 where: bonds (distance) C4'-P energy: -86.109 bonds (distance) P-C4' energy: -97.297 flat angles C4'-P-C4' energy: -111.123 flat angles P-C4'-P energy: -85.843 tors. eta vs tors. theta energy: -164.315 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1829.328128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.328128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.779559 (E_RNA) where: Base-Base interactions energy: -1309.166 where: short stacking energy: -537.038 Base-Backbone interact. energy: -0.444 local terms energy: -521.169850 where: bonds (distance) C4'-P energy: -87.163 bonds (distance) P-C4' energy: -79.401 flat angles C4'-P-C4' energy: -114.649 flat angles P-C4'-P energy: -79.505 tors. eta vs tors. theta energy: -160.452 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1785.648574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.075659 (E_RNA) where: Base-Base interactions energy: -1280.595 where: short stacking energy: -516.329 Base-Backbone interact. energy: -0.723 local terms energy: -505.758069 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -99.706 flat angles C4'-P-C4' energy: -109.631 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -156.528 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1762.154332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.154332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.211754 (E_RNA) where: Base-Base interactions energy: -1271.264 where: short stacking energy: -503.142 Base-Backbone interact. energy: -1.316 local terms energy: -491.631433 where: bonds (distance) C4'-P energy: -81.176 bonds (distance) P-C4' energy: -82.877 flat angles C4'-P-C4' energy: -102.607 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -157.603 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1718.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.540640 (E_RNA) where: Base-Base interactions energy: -1233.646 where: short stacking energy: -494.067 Base-Backbone interact. energy: 2.748 local terms energy: -489.642606 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -98.217 flat angles C4'-P-C4' energy: -95.872 flat angles P-C4'-P energy: -67.185 tors. eta vs tors. theta energy: -143.713 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1743.605877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.605877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.821255 (E_RNA) where: Base-Base interactions energy: -1243.187 where: short stacking energy: -495.957 Base-Backbone interact. energy: -2.084 local terms energy: -501.550209 where: bonds (distance) C4'-P energy: -83.382 bonds (distance) P-C4' energy: -81.403 flat angles C4'-P-C4' energy: -108.641 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -162.923 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1646.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.389636 (E_RNA) where: Base-Base interactions energy: -1208.901 where: short stacking energy: -473.426 Base-Backbone interact. energy: 2.017 local terms energy: -441.505160 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -89.847 flat angles P-C4'-P energy: -59.896 tors. eta vs tors. theta energy: -146.462 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1619.454124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.454124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.655183 (E_RNA) where: Base-Base interactions energy: -1186.401 where: short stacking energy: -456.101 Base-Backbone interact. energy: 0.348 local terms energy: -434.602384 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -92.420 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: -137.825 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1942.227570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.227570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.592919 (E_RNA) where: Base-Base interactions energy: -1362.840 where: short stacking energy: -546.652 Base-Backbone interact. energy: -1.032 local terms energy: -579.721553 where: bonds (distance) C4'-P energy: -104.089 bonds (distance) P-C4' energy: -107.499 flat angles C4'-P-C4' energy: -121.634 flat angles P-C4'-P energy: -79.251 tors. eta vs tors. theta energy: -167.249 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1918.131258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.131258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.933128 (E_RNA) where: Base-Base interactions energy: -1368.821 where: short stacking energy: -550.680 Base-Backbone interact. energy: 0.229 local terms energy: -550.340806 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -88.244 flat angles C4'-P-C4' energy: -113.550 flat angles P-C4'-P energy: -84.169 tors. eta vs tors. theta energy: -175.861 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1832.907152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.907152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.499553 (E_RNA) where: Base-Base interactions energy: -1320.801 where: short stacking energy: -537.799 Base-Backbone interact. energy: 0.528 local terms energy: -513.226385 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -82.370 flat angles C4'-P-C4' energy: -108.804 flat angles P-C4'-P energy: -74.967 tors. eta vs tors. theta energy: -160.577 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1823.564295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.564295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.575930 (E_RNA) where: Base-Base interactions energy: -1295.402 where: short stacking energy: -522.374 Base-Backbone interact. energy: -1.857 local terms energy: -527.316477 where: bonds (distance) C4'-P energy: -94.156 bonds (distance) P-C4' energy: -91.135 flat angles C4'-P-C4' energy: -105.184 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -159.344 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1797.025768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.025768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.662710 (E_RNA) where: Base-Base interactions energy: -1279.925 where: short stacking energy: -502.528 Base-Backbone interact. energy: -1.460 local terms energy: -516.277675 where: bonds (distance) C4'-P energy: -82.506 bonds (distance) P-C4' energy: -79.381 flat angles C4'-P-C4' energy: -109.753 flat angles P-C4'-P energy: -78.743 tors. eta vs tors. theta energy: -165.895 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1798.658259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.658259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.303311 (E_RNA) where: Base-Base interactions energy: -1271.587 where: short stacking energy: -509.966 Base-Backbone interact. energy: -0.949 local terms energy: -527.767280 where: bonds (distance) C4'-P energy: -83.118 bonds (distance) P-C4' energy: -95.502 flat angles C4'-P-C4' energy: -116.495 flat angles P-C4'-P energy: -73.896 tors. eta vs tors. theta energy: -158.757 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1767.277836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.277836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.840479 (E_RNA) where: Base-Base interactions energy: -1290.151 where: short stacking energy: -507.352 Base-Backbone interact. energy: -1.492 local terms energy: -477.197912 where: bonds (distance) C4'-P energy: -79.121 bonds (distance) P-C4' energy: -84.402 flat angles C4'-P-C4' energy: -100.412 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -154.638 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1691.653175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.653175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.246912 (E_RNA) where: Base-Base interactions energy: -1221.040 where: short stacking energy: -476.710 Base-Backbone interact. energy: -0.374 local terms energy: -471.832338 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -95.958 flat angles P-C4'-P energy: -75.172 tors. eta vs tors. theta energy: -156.820 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1688.645430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.645430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.610828 (E_RNA) where: Base-Base interactions energy: -1208.240 where: short stacking energy: -467.264 Base-Backbone interact. energy: -0.898 local terms energy: -480.473000 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -83.054 flat angles C4'-P-C4' energy: -99.086 flat angles P-C4'-P energy: -68.568 tors. eta vs tors. theta energy: -152.276 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1614.348468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.348468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.006768 (E_RNA) where: Base-Base interactions energy: -1174.150 where: short stacking energy: -463.771 Base-Backbone interact. energy: 0.417 local terms energy: -444.273047 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -98.202 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -145.268 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1939.998782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.998782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.323336 (E_RNA) where: Base-Base interactions energy: -1375.324 where: short stacking energy: -563.217 Base-Backbone interact. energy: -1.203 local terms energy: -564.795791 where: bonds (distance) C4'-P energy: -98.751 bonds (distance) P-C4' energy: -104.559 flat angles C4'-P-C4' energy: -114.595 flat angles P-C4'-P energy: -78.906 tors. eta vs tors. theta energy: -167.985 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1897.858957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.858957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.176570 (E_RNA) where: Base-Base interactions energy: -1346.542 where: short stacking energy: -540.276 Base-Backbone interact. energy: -1.459 local terms energy: -551.175694 where: bonds (distance) C4'-P energy: -98.264 bonds (distance) P-C4' energy: -101.338 flat angles C4'-P-C4' energy: -110.503 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -161.339 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: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1845.350898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.350898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.441668 (E_RNA) where: Base-Base interactions energy: -1322.481 where: short stacking energy: -533.311 Base-Backbone interact. energy: -0.366 local terms energy: -524.594816 where: bonds (distance) C4'-P energy: -89.017 bonds (distance) P-C4' energy: -92.672 flat angles C4'-P-C4' energy: -96.776 flat angles P-C4'-P energy: -82.379 tors. eta vs tors. theta energy: -163.751 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1830.128658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.128658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.133607 (E_RNA) where: Base-Base interactions energy: -1297.215 where: short stacking energy: -512.957 Base-Backbone interact. energy: -0.231 local terms energy: -533.687213 where: bonds (distance) C4'-P energy: -89.340 bonds (distance) P-C4' energy: -101.850 flat angles C4'-P-C4' energy: -104.723 flat angles P-C4'-P energy: -71.195 tors. eta vs tors. theta energy: -166.579 Dist. restrs. and SS energy: 1.005 (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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1783.302211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.302211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.188318 (E_RNA) where: Base-Base interactions energy: -1284.325 where: short stacking energy: -510.844 Base-Backbone interact. energy: 0.369 local terms energy: -500.232610 where: bonds (distance) C4'-P energy: -91.187 bonds (distance) P-C4' energy: -79.650 flat angles C4'-P-C4' energy: -107.729 flat angles P-C4'-P energy: -67.759 tors. eta vs tors. theta energy: -153.908 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1769.761405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.761405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.555930 (E_RNA) where: Base-Base interactions energy: -1279.352 where: short stacking energy: -505.708 Base-Backbone interact. energy: 3.061 local terms energy: -494.264289 where: bonds (distance) C4'-P energy: -79.469 bonds (distance) P-C4' energy: -89.795 flat angles C4'-P-C4' energy: -101.150 flat angles P-C4'-P energy: -73.180 tors. eta vs tors. theta energy: -150.670 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1768.956083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.956083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.484924 (E_RNA) where: Base-Base interactions energy: -1271.499 where: short stacking energy: -499.128 Base-Backbone interact. energy: -0.696 local terms energy: -498.289920 where: bonds (distance) C4'-P energy: -83.306 bonds (distance) P-C4' energy: -79.890 flat angles C4'-P-C4' energy: -103.591 flat angles P-C4'-P energy: -76.651 tors. eta vs tors. theta energy: -154.852 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1684.698908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.698908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.999932 (E_RNA) where: Base-Base interactions energy: -1211.849 where: short stacking energy: -485.169 Base-Backbone interact. energy: -0.402 local terms energy: -474.749158 where: bonds (distance) C4'-P energy: -79.676 bonds (distance) P-C4' energy: -82.813 flat angles C4'-P-C4' energy: -97.619 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -152.033 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1695.961220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.961220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.048955 (E_RNA) where: Base-Base interactions energy: -1222.748 where: short stacking energy: -500.666 Base-Backbone interact. energy: -0.557 local terms energy: -474.743370 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -79.916 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -157.700 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1610.898830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.898830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.865256 (E_RNA) where: Base-Base interactions energy: -1155.186 where: short stacking energy: -433.615 Base-Backbone interact. energy: 2.436 local terms energy: -460.114975 where: bonds (distance) C4'-P energy: -88.201 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -98.080 flat angles P-C4'-P energy: -62.221 tors. eta vs tors. theta energy: -139.927 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1959.230009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.230009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.456605 (E_RNA) where: Base-Base interactions energy: -1424.059 where: short stacking energy: -592.950 Base-Backbone interact. energy: -0.519 local terms energy: -535.877777 where: bonds (distance) C4'-P energy: -89.018 bonds (distance) P-C4' energy: -87.259 flat angles C4'-P-C4' energy: -107.204 flat angles P-C4'-P energy: -75.938 tors. eta vs tors. theta energy: -176.458 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1924.781451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.781451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.702100 (E_RNA) where: Base-Base interactions energy: -1349.490 where: short stacking energy: -543.067 Base-Backbone interact. energy: -1.437 local terms energy: -574.775326 where: bonds (distance) C4'-P energy: -93.899 bonds (distance) P-C4' energy: -103.742 flat angles C4'-P-C4' energy: -115.769 flat angles P-C4'-P energy: -86.095 tors. eta vs tors. theta energy: -175.271 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1872.940783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.940783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.904700 (E_RNA) where: Base-Base interactions energy: -1357.946 where: short stacking energy: -542.371 Base-Backbone interact. energy: 1.309 local terms energy: -517.267526 where: bonds (distance) C4'-P energy: -82.006 bonds (distance) P-C4' energy: -93.743 flat angles C4'-P-C4' energy: -102.920 flat angles P-C4'-P energy: -76.257 tors. eta vs tors. theta energy: -162.341 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1820.092462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.092462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.271993 (E_RNA) where: Base-Base interactions energy: -1296.589 where: short stacking energy: -513.547 Base-Backbone interact. energy: -1.219 local terms energy: -523.464539 where: bonds (distance) C4'-P energy: -99.178 bonds (distance) P-C4' energy: -84.834 flat angles C4'-P-C4' energy: -101.516 flat angles P-C4'-P energy: -78.256 tors. eta vs tors. theta energy: -159.680 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1788.524978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.524978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.875474 (E_RNA) where: Base-Base interactions energy: -1276.566 where: short stacking energy: -513.065 Base-Backbone interact. energy: -1.434 local terms energy: -512.875841 where: bonds (distance) C4'-P energy: -81.583 bonds (distance) P-C4' energy: -90.758 flat angles C4'-P-C4' energy: -108.074 flat angles P-C4'-P energy: -77.205 tors. eta vs tors. theta energy: -155.255 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1738.547040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.547040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.612561 (E_RNA) where: Base-Base interactions energy: -1266.972 where: short stacking energy: -491.893 Base-Backbone interact. energy: -2.356 local terms energy: -470.284776 where: bonds (distance) C4'-P energy: -78.446 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -85.075 flat angles P-C4'-P energy: -81.451 tors. eta vs tors. theta energy: -146.272 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1744.402037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.402037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.884822 (E_RNA) where: Base-Base interactions energy: -1251.257 where: short stacking energy: -490.808 Base-Backbone interact. energy: 0.840 local terms energy: -496.468396 where: bonds (distance) C4'-P energy: -83.186 bonds (distance) P-C4' energy: -86.146 flat angles C4'-P-C4' energy: -106.990 flat angles P-C4'-P energy: -63.017 tors. eta vs tors. theta energy: -157.129 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1671.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.324519 (E_RNA) where: Base-Base interactions energy: -1223.306 where: short stacking energy: -479.727 Base-Backbone interact. energy: 3.052 local terms energy: -453.069869 where: bonds (distance) C4'-P energy: -68.141 bonds (distance) P-C4' energy: -89.352 flat angles C4'-P-C4' energy: -82.663 flat angles P-C4'-P energy: -65.549 tors. eta vs tors. theta energy: -147.365 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1662.381569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.381569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.034656 (E_RNA) where: Base-Base interactions energy: -1215.950 where: short stacking energy: -467.169 Base-Backbone interact. energy: 1.351 local terms energy: -449.435375 where: bonds (distance) C4'-P energy: -87.143 bonds (distance) P-C4' energy: -75.925 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -138.753 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1633.957497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.957497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.102399 (E_RNA) where: Base-Base interactions energy: -1211.461 where: short stacking energy: -471.417 Base-Backbone interact. energy: 0.985 local terms energy: -425.627375 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -67.404 flat angles C4'-P-C4' energy: -98.498 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -140.378 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1941.597413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.318126 (E_RNA) where: Base-Base interactions energy: -1366.726 where: short stacking energy: -551.094 Base-Backbone interact. energy: -0.804 local terms energy: -574.788817 where: bonds (distance) C4'-P energy: -94.453 bonds (distance) P-C4' energy: -107.481 flat angles C4'-P-C4' energy: -115.260 flat angles P-C4'-P energy: -84.881 tors. eta vs tors. theta energy: -172.714 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1921.278525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.278525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.549924 (E_RNA) where: Base-Base interactions energy: -1357.243 where: short stacking energy: -550.986 Base-Backbone interact. energy: -0.664 local terms energy: -564.642805 where: bonds (distance) C4'-P energy: -87.703 bonds (distance) P-C4' energy: -105.303 flat angles C4'-P-C4' energy: -115.210 flat angles P-C4'-P energy: -82.289 tors. eta vs tors. theta energy: -174.137 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1869.975476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.975476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.692553 (E_RNA) where: Base-Base interactions energy: -1348.129 where: short stacking energy: -542.526 Base-Backbone interact. energy: -0.443 local terms energy: -522.120877 where: bonds (distance) C4'-P energy: -90.065 bonds (distance) P-C4' energy: -94.357 flat angles C4'-P-C4' energy: -103.365 flat angles P-C4'-P energy: -75.343 tors. eta vs tors. theta energy: -158.990 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1836.925087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.925087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.959494 (E_RNA) where: Base-Base interactions energy: -1324.023 where: short stacking energy: -525.376 Base-Backbone interact. energy: -0.924 local terms energy: -513.012228 where: bonds (distance) C4'-P energy: -74.404 bonds (distance) P-C4' energy: -94.856 flat angles C4'-P-C4' energy: -108.992 flat angles P-C4'-P energy: -76.218 tors. eta vs tors. theta energy: -158.542 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1845.432336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.432336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.936431 (E_RNA) where: Base-Base interactions energy: -1301.957 where: short stacking energy: -530.636 Base-Backbone interact. energy: -0.750 local terms energy: -544.230223 where: bonds (distance) C4'-P energy: -103.165 bonds (distance) P-C4' energy: -93.816 flat angles C4'-P-C4' energy: -111.911 flat angles P-C4'-P energy: -77.652 tors. eta vs tors. theta energy: -157.686 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1781.728182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.728182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.086962 (E_RNA) where: Base-Base interactions energy: -1271.434 where: short stacking energy: -491.003 Base-Backbone interact. energy: -2.040 local terms energy: -509.613085 where: bonds (distance) C4'-P energy: -84.762 bonds (distance) P-C4' energy: -88.994 flat angles C4'-P-C4' energy: -101.790 flat angles P-C4'-P energy: -79.743 tors. eta vs tors. theta energy: -154.323 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1728.784218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.784218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.658884 (E_RNA) where: Base-Base interactions energy: -1249.096 where: short stacking energy: -492.284 Base-Backbone interact. energy: -0.321 local terms energy: -481.242280 where: bonds (distance) C4'-P energy: -80.164 bonds (distance) P-C4' energy: -88.720 flat angles C4'-P-C4' energy: -94.966 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -156.420 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1698.463898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.463898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.428111 (E_RNA) where: Base-Base interactions energy: -1216.638 where: short stacking energy: -482.607 Base-Backbone interact. energy: 1.563 local terms energy: -485.352948 where: bonds (distance) C4'-P energy: -82.832 bonds (distance) P-C4' energy: -86.114 flat angles C4'-P-C4' energy: -107.265 flat angles P-C4'-P energy: -60.304 tors. eta vs tors. theta energy: -148.838 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1652.915081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.915081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.620192 (E_RNA) where: Base-Base interactions energy: -1178.424 where: short stacking energy: -462.372 Base-Backbone interact. energy: 1.982 local terms energy: -478.178414 where: bonds (distance) C4'-P energy: -96.098 bonds (distance) P-C4' energy: -78.959 flat angles C4'-P-C4' energy: -97.412 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -146.231 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1626.381029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.381029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.019660 (E_RNA) where: Base-Base interactions energy: -1186.448 where: short stacking energy: -460.590 Base-Backbone interact. energy: 0.573 local terms energy: -443.144788 where: bonds (distance) C4'-P energy: -71.624 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -98.865 flat angles P-C4'-P energy: -66.884 tors. eta vs tors. theta energy: -142.736 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1926.859230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.859230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.198379 (E_RNA) where: Base-Base interactions energy: -1357.221 where: short stacking energy: -562.340 Base-Backbone interact. energy: -0.587 local terms energy: -570.389993 where: bonds (distance) C4'-P energy: -92.804 bonds (distance) P-C4' energy: -102.581 flat angles C4'-P-C4' energy: -111.932 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -183.301 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1929.967644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.967644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.983014 (E_RNA) where: Base-Base interactions energy: -1361.735 where: short stacking energy: -556.707 Base-Backbone interact. energy: -1.275 local terms energy: -567.973615 where: bonds (distance) C4'-P energy: -92.621 bonds (distance) P-C4' energy: -93.693 flat angles C4'-P-C4' energy: -118.120 flat angles P-C4'-P energy: -89.340 tors. eta vs tors. theta energy: -174.199 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1877.840765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.840765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.909060 (E_RNA) where: Base-Base interactions energy: -1349.303 where: short stacking energy: -546.434 Base-Backbone interact. energy: -0.527 local terms energy: -529.078889 where: bonds (distance) C4'-P energy: -90.175 bonds (distance) P-C4' energy: -94.578 flat angles C4'-P-C4' energy: -104.509 flat angles P-C4'-P energy: -75.978 tors. eta vs tors. theta energy: -163.839 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1816.717830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.717830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.801097 (E_RNA) where: Base-Base interactions energy: -1290.532 where: short stacking energy: -513.645 Base-Backbone interact. energy: -1.010 local terms energy: -527.258774 where: bonds (distance) C4'-P energy: -78.828 bonds (distance) P-C4' energy: -92.455 flat angles C4'-P-C4' energy: -111.350 flat angles P-C4'-P energy: -88.738 tors. eta vs tors. theta energy: -155.887 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1792.581801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.581801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.607763 (E_RNA) where: Base-Base interactions energy: -1278.722 where: short stacking energy: -512.389 Base-Backbone interact. energy: -1.409 local terms energy: -513.475974 where: bonds (distance) C4'-P energy: -81.502 bonds (distance) P-C4' energy: -79.069 flat angles C4'-P-C4' energy: -117.213 flat angles P-C4'-P energy: -72.592 tors. eta vs tors. theta energy: -163.100 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1746.349853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.349853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.853195 (E_RNA) where: Base-Base interactions energy: -1236.023 where: short stacking energy: -481.044 Base-Backbone interact. energy: 1.108 local terms energy: -512.938541 where: bonds (distance) C4'-P energy: -92.320 bonds (distance) P-C4' energy: -96.193 flat angles C4'-P-C4' energy: -96.414 flat angles P-C4'-P energy: -81.412 tors. eta vs tors. theta energy: -146.599 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1745.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.569921 (E_RNA) where: Base-Base interactions energy: -1245.976 where: short stacking energy: -496.646 Base-Backbone interact. energy: -0.953 local terms energy: -499.640740 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -78.083 flat angles C4'-P-C4' energy: -104.518 flat angles P-C4'-P energy: -77.155 tors. eta vs tors. theta energy: -164.936 Dist. restrs. and SS energy: 0.909 (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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1678.529011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.529011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.591366 (E_RNA) where: Base-Base interactions energy: -1219.354 where: short stacking energy: -474.659 Base-Backbone interact. energy: 2.699 local terms energy: -463.936172 where: bonds (distance) C4'-P energy: -84.875 bonds (distance) P-C4' energy: -79.936 flat angles C4'-P-C4' energy: -93.106 flat angles P-C4'-P energy: -56.888 tors. eta vs tors. theta energy: -149.132 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1638.630669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.630669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.802883 (E_RNA) where: Base-Base interactions energy: -1193.819 where: short stacking energy: -468.158 Base-Backbone interact. energy: -0.621 local terms energy: -447.362841 where: bonds (distance) C4'-P energy: -82.009 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -96.292 flat angles P-C4'-P energy: -70.051 tors. eta vs tors. theta energy: -139.640 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1611.170136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.170136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.607459 (E_RNA) where: Base-Base interactions energy: -1170.217 where: short stacking energy: -440.905 Base-Backbone interact. energy: -1.331 local terms energy: -442.059534 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -92.170 flat angles P-C4'-P energy: -66.850 tors. eta vs tors. theta energy: -144.173 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1933.537288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.537288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.525838 (E_RNA) where: Base-Base interactions energy: -1375.972 where: short stacking energy: -552.424 Base-Backbone interact. energy: 1.185 local terms energy: -559.739609 where: bonds (distance) C4'-P energy: -93.976 bonds (distance) P-C4' energy: -103.571 flat angles C4'-P-C4' energy: -111.745 flat angles P-C4'-P energy: -82.496 tors. eta vs tors. theta energy: -167.952 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1903.848023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.848023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.729814 (E_RNA) where: Base-Base interactions energy: -1343.596 where: short stacking energy: -540.075 Base-Backbone interact. energy: 0.689 local terms energy: -561.822426 where: bonds (distance) C4'-P energy: -99.646 bonds (distance) P-C4' energy: -99.087 flat angles C4'-P-C4' energy: -108.707 flat angles P-C4'-P energy: -81.095 tors. eta vs tors. theta energy: -173.288 Dist. restrs. and SS energy: 0.882 (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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1864.610606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.610606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.966142 (E_RNA) where: Base-Base interactions energy: -1316.944 where: short stacking energy: -529.151 Base-Backbone interact. energy: 1.335 local terms energy: -550.357174 where: bonds (distance) C4'-P energy: -83.463 bonds (distance) P-C4' energy: -110.165 flat angles C4'-P-C4' energy: -111.695 flat angles P-C4'-P energy: -79.707 tors. eta vs tors. theta energy: -165.327 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1828.357916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.357916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.518427 (E_RNA) where: Base-Base interactions energy: -1302.087 where: short stacking energy: -516.489 Base-Backbone interact. energy: 0.673 local terms energy: -528.104454 where: bonds (distance) C4'-P energy: -94.764 bonds (distance) P-C4' energy: -88.744 flat angles C4'-P-C4' energy: -106.174 flat angles P-C4'-P energy: -79.295 tors. eta vs tors. theta energy: -159.127 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1797.622927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.622927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.783722 (E_RNA) where: Base-Base interactions energy: -1293.021 where: short stacking energy: -529.643 Base-Backbone interact. energy: -0.308 local terms energy: -505.453852 where: bonds (distance) C4'-P energy: -84.469 bonds (distance) P-C4' energy: -85.942 flat angles C4'-P-C4' energy: -105.260 flat angles P-C4'-P energy: -70.407 tors. eta vs tors. theta energy: -159.376 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1764.760592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.760592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.468360 (E_RNA) where: Base-Base interactions energy: -1249.161 where: short stacking energy: -499.976 Base-Backbone interact. energy: 0.818 local terms energy: -519.125569 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -85.990 flat angles C4'-P-C4' energy: -114.022 flat angles P-C4'-P energy: -80.021 tors. eta vs tors. theta energy: -152.013 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1724.749379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.749379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.167035 (E_RNA) where: Base-Base interactions energy: -1267.702 where: short stacking energy: -489.344 Base-Backbone interact. energy: -1.748 local terms energy: -456.717231 where: bonds (distance) C4'-P energy: -73.409 bonds (distance) P-C4' energy: -74.756 flat angles C4'-P-C4' energy: -86.961 flat angles P-C4'-P energy: -71.670 tors. eta vs tors. theta energy: -149.922 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1681.130607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.130607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.904881 (E_RNA) where: Base-Base interactions energy: -1231.066 where: short stacking energy: -486.687 Base-Backbone interact. energy: 0.777 local terms energy: -452.615692 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -87.543 flat angles C4'-P-C4' energy: -96.223 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -142.142 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1678.081341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.686330 (E_RNA) where: Base-Base interactions energy: -1177.423 where: short stacking energy: -466.758 Base-Backbone interact. energy: 0.913 local terms energy: -504.176332 where: bonds (distance) C4'-P energy: -84.963 bonds (distance) P-C4' energy: -82.727 flat angles C4'-P-C4' energy: -109.102 flat angles P-C4'-P energy: -71.891 tors. eta vs tors. theta energy: -155.493 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1666.355789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.355789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.488001 (E_RNA) where: Base-Base interactions energy: -1203.350 where: short stacking energy: -465.386 Base-Backbone interact. energy: 1.213 local terms energy: -466.351693 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -97.941 flat angles P-C4'-P energy: -72.532 tors. eta vs tors. theta energy: -149.543 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1936.340107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.340107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.376621 (E_RNA) where: Base-Base interactions energy: -1375.805 where: short stacking energy: -547.733 Base-Backbone interact. energy: -0.017 local terms energy: -561.554508 where: bonds (distance) C4'-P energy: -92.233 bonds (distance) P-C4' energy: -103.374 flat angles C4'-P-C4' energy: -118.375 flat angles P-C4'-P energy: -77.886 tors. eta vs tors. theta energy: -169.686 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1903.204823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.204823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.722520 (E_RNA) where: Base-Base interactions energy: -1349.912 where: short stacking energy: -555.274 Base-Backbone interact. energy: -0.484 local terms energy: -553.326225 where: bonds (distance) C4'-P energy: -91.407 bonds (distance) P-C4' energy: -96.181 flat angles C4'-P-C4' energy: -108.901 flat angles P-C4'-P energy: -84.570 tors. eta vs tors. theta energy: -172.267 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1862.772105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.772105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.306477 (E_RNA) where: Base-Base interactions energy: -1326.012 where: short stacking energy: -541.108 Base-Backbone interact. energy: -1.223 local terms energy: -536.071086 where: bonds (distance) C4'-P energy: -93.816 bonds (distance) P-C4' energy: -86.065 flat angles C4'-P-C4' energy: -109.853 flat angles P-C4'-P energy: -78.724 tors. eta vs tors. theta energy: -167.613 Dist. restrs. and SS energy: 0.534 (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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1824.634157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.634157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.388719 (E_RNA) where: Base-Base interactions energy: -1297.429 where: short stacking energy: -521.209 Base-Backbone interact. energy: -0.943 local terms energy: -527.016631 where: bonds (distance) C4'-P energy: -85.436 bonds (distance) P-C4' energy: -92.457 flat angles C4'-P-C4' energy: -112.340 flat angles P-C4'-P energy: -67.750 tors. eta vs tors. theta energy: -169.033 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1797.482813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.482813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.236709 (E_RNA) where: Base-Base interactions energy: -1279.474 where: short stacking energy: -524.266 Base-Backbone interact. energy: -0.076 local terms energy: -519.686575 where: bonds (distance) C4'-P energy: -87.757 bonds (distance) P-C4' energy: -89.262 flat angles C4'-P-C4' energy: -104.884 flat angles P-C4'-P energy: -75.377 tors. eta vs tors. theta energy: -162.407 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1754.505935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.505935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.656309 (E_RNA) where: Base-Base interactions energy: -1259.553 where: short stacking energy: -506.080 Base-Backbone interact. energy: -0.146 local terms energy: -496.957032 where: bonds (distance) C4'-P energy: -67.383 bonds (distance) P-C4' energy: -75.844 flat angles C4'-P-C4' energy: -114.260 flat angles P-C4'-P energy: -70.749 tors. eta vs tors. theta energy: -168.720 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1724.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.978530 (E_RNA) where: Base-Base interactions energy: -1248.507 where: short stacking energy: -487.192 Base-Backbone interact. energy: 1.638 local terms energy: -479.109764 where: bonds (distance) C4'-P energy: -88.050 bonds (distance) P-C4' energy: -99.356 flat angles C4'-P-C4' energy: -88.747 flat angles P-C4'-P energy: -51.169 tors. eta vs tors. theta energy: -151.788 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1651.793293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.793293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.888224 (E_RNA) where: Base-Base interactions energy: -1199.371 where: short stacking energy: -473.553 Base-Backbone interact. energy: -0.092 local terms energy: -454.424583 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -97.947 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -148.583 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1654.875167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.875167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.923650 (E_RNA) where: Base-Base interactions energy: -1209.096 where: short stacking energy: -486.415 Base-Backbone interact. energy: -0.938 local terms energy: -448.889179 where: bonds (distance) C4'-P energy: -75.469 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -91.321 flat angles P-C4'-P energy: -59.026 tors. eta vs tors. theta energy: -160.643 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1656.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.426397 (E_RNA) where: Base-Base interactions energy: -1217.391 where: short stacking energy: -475.989 Base-Backbone interact. energy: -0.848 local terms energy: -440.188003 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -76.631 flat angles C4'-P-C4' energy: -90.827 flat angles P-C4'-P energy: -69.617 tors. eta vs tors. theta energy: -145.401 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1924.123115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.123115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.374757 (E_RNA) where: Base-Base interactions energy: -1372.643 where: short stacking energy: -547.374 Base-Backbone interact. energy: -0.662 local terms energy: -552.069030 where: bonds (distance) C4'-P energy: -92.591 bonds (distance) P-C4' energy: -102.632 flat angles C4'-P-C4' energy: -119.354 flat angles P-C4'-P energy: -72.791 tors. eta vs tors. theta energy: -164.701 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1893.969694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.969694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.049989 (E_RNA) where: Base-Base interactions energy: -1335.096 where: short stacking energy: -549.930 Base-Backbone interact. energy: -0.952 local terms energy: -560.001441 where: bonds (distance) C4'-P energy: -91.523 bonds (distance) P-C4' energy: -100.780 flat angles C4'-P-C4' energy: -115.531 flat angles P-C4'-P energy: -80.654 tors. eta vs tors. theta energy: -171.513 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1856.243105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.243105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.777827 (E_RNA) where: Base-Base interactions energy: -1320.832 where: short stacking energy: -534.253 Base-Backbone interact. energy: -0.566 local terms energy: -536.380065 where: bonds (distance) C4'-P energy: -100.624 bonds (distance) P-C4' energy: -81.457 flat angles C4'-P-C4' energy: -111.149 flat angles P-C4'-P energy: -80.642 tors. eta vs tors. theta energy: -162.509 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1810.919764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.919764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.700106 (E_RNA) where: Base-Base interactions energy: -1300.791 where: short stacking energy: -521.943 Base-Backbone interact. energy: -0.173 local terms energy: -511.735573 where: bonds (distance) C4'-P energy: -84.147 bonds (distance) P-C4' energy: -87.962 flat angles C4'-P-C4' energy: -105.249 flat angles P-C4'-P energy: -71.410 tors. eta vs tors. theta energy: -162.968 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1795.704312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.704312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.799562 (E_RNA) where: Base-Base interactions energy: -1296.261 where: short stacking energy: -506.716 Base-Backbone interact. energy: -0.780 local terms energy: -500.758025 where: bonds (distance) C4'-P energy: -97.225 bonds (distance) P-C4' energy: -77.792 flat angles C4'-P-C4' energy: -103.691 flat angles P-C4'-P energy: -69.339 tors. eta vs tors. theta energy: -152.711 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1751.744252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.744252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.236885 (E_RNA) where: Base-Base interactions energy: -1255.155 where: short stacking energy: -491.592 Base-Backbone interact. energy: -0.648 local terms energy: -498.434105 where: bonds (distance) C4'-P energy: -87.189 bonds (distance) P-C4' energy: -83.152 flat angles C4'-P-C4' energy: -104.655 flat angles P-C4'-P energy: -71.907 tors. eta vs tors. theta energy: -151.532 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1731.461468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.461468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.961289 (E_RNA) where: Base-Base interactions energy: -1248.252 where: short stacking energy: -502.526 Base-Backbone interact. energy: -1.255 local terms energy: -483.454243 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -108.488 flat angles P-C4'-P energy: -73.232 tors. eta vs tors. theta energy: -155.883 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1707.948503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.948503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.706080 (E_RNA) where: Base-Base interactions energy: -1231.965 where: short stacking energy: -486.692 Base-Backbone interact. energy: 1.085 local terms energy: -478.825850 where: bonds (distance) C4'-P energy: -75.958 bonds (distance) P-C4' energy: -75.501 flat angles C4'-P-C4' energy: -108.111 flat angles P-C4'-P energy: -71.104 tors. eta vs tors. theta energy: -148.152 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1658.065419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.065419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.205338 (E_RNA) where: Base-Base interactions energy: -1190.251 where: short stacking energy: -465.062 Base-Backbone interact. energy: 3.285 local terms energy: -473.239796 where: bonds (distance) C4'-P energy: -73.838 bonds (distance) P-C4' energy: -77.484 flat angles C4'-P-C4' energy: -97.021 flat angles P-C4'-P energy: -72.515 tors. eta vs tors. theta energy: -152.382 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1640.887073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.887073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.724909 (E_RNA) where: Base-Base interactions energy: -1198.770 where: short stacking energy: -470.428 Base-Backbone interact. energy: -0.690 local terms energy: -443.264836 where: bonds (distance) C4'-P energy: -70.390 bonds (distance) P-C4' energy: -81.707 flat angles C4'-P-C4' energy: -87.186 flat angles P-C4'-P energy: -62.225 tors. eta vs tors. theta energy: -141.756 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1936.672492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.672492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.728307 (E_RNA) where: Base-Base interactions energy: -1383.581 where: short stacking energy: -564.207 Base-Backbone interact. energy: 0.051 local terms energy: -555.198307 where: bonds (distance) C4'-P energy: -102.654 bonds (distance) P-C4' energy: -90.637 flat angles C4'-P-C4' energy: -108.617 flat angles P-C4'-P energy: -80.629 tors. eta vs tors. theta energy: -172.662 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1900.954922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.954922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.620127 (E_RNA) where: Base-Base interactions energy: -1368.439 where: short stacking energy: -563.113 Base-Backbone interact. energy: -0.783 local terms energy: -532.397224 where: bonds (distance) C4'-P energy: -98.159 bonds (distance) P-C4' energy: -85.460 flat angles C4'-P-C4' energy: -112.902 flat angles P-C4'-P energy: -69.170 tors. eta vs tors. theta energy: -166.706 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1856.287525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.287525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.117778 (E_RNA) where: Base-Base interactions energy: -1325.933 where: short stacking energy: -539.109 Base-Backbone interact. energy: -0.132 local terms energy: -531.052907 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -91.660 flat angles C4'-P-C4' energy: -116.683 flat angles P-C4'-P energy: -72.467 tors. eta vs tors. theta energy: -170.997 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1837.313251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.313251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.497145 (E_RNA) where: Base-Base interactions energy: -1313.191 where: short stacking energy: -540.903 Base-Backbone interact. energy: -1.669 local terms energy: -523.637241 where: bonds (distance) C4'-P energy: -80.257 bonds (distance) P-C4' energy: -89.960 flat angles C4'-P-C4' energy: -108.788 flat angles P-C4'-P energy: -78.013 tors. eta vs tors. theta energy: -166.619 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1802.235284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.235284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.450470 (E_RNA) where: Base-Base interactions energy: -1297.521 where: short stacking energy: -513.754 Base-Backbone interact. energy: -0.889 local terms energy: -505.041373 where: bonds (distance) C4'-P energy: -86.208 bonds (distance) P-C4' energy: -84.368 flat angles C4'-P-C4' energy: -107.291 flat angles P-C4'-P energy: -71.052 tors. eta vs tors. theta energy: -156.122 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1748.150825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.150825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.820809 (E_RNA) where: Base-Base interactions energy: -1255.134 where: short stacking energy: -505.656 Base-Backbone interact. energy: -1.172 local terms energy: -493.514451 where: bonds (distance) C4'-P energy: -79.088 bonds (distance) P-C4' energy: -92.355 flat angles C4'-P-C4' energy: -104.398 flat angles P-C4'-P energy: -65.023 tors. eta vs tors. theta energy: -152.651 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1724.527247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.527247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.066079 (E_RNA) where: Base-Base interactions energy: -1228.824 where: short stacking energy: -479.035 Base-Backbone interact. energy: -1.162 local terms energy: -496.079401 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -92.816 flat angles C4'-P-C4' energy: -108.179 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -147.069 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1708.400878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.400878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.826090 (E_RNA) where: Base-Base interactions energy: -1241.372 where: short stacking energy: -487.497 Base-Backbone interact. energy: 0.255 local terms energy: -469.709612 where: bonds (distance) C4'-P energy: -70.333 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -103.305 flat angles P-C4'-P energy: -75.619 tors. eta vs tors. theta energy: -145.161 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1660.541217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.541217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.241086 (E_RNA) where: Base-Base interactions energy: -1198.125 where: short stacking energy: -466.631 Base-Backbone interact. energy: 1.462 local terms energy: -467.578163 where: bonds (distance) C4'-P energy: -76.138 bonds (distance) P-C4' energy: -75.171 flat angles C4'-P-C4' energy: -93.635 flat angles P-C4'-P energy: -79.038 tors. eta vs tors. theta energy: -143.597 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1619.546138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.546138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.363560 (E_RNA) where: Base-Base interactions energy: -1181.708 where: short stacking energy: -481.730 Base-Backbone interact. energy: 0.566 local terms energy: -441.221171 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -90.918 flat angles P-C4'-P energy: -56.920 tors. eta vs tors. theta energy: -146.290 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1933.999484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.999484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.860723 (E_RNA) where: Base-Base interactions energy: -1372.816 where: short stacking energy: -559.704 Base-Backbone interact. energy: -0.746 local terms energy: -561.298681 where: bonds (distance) C4'-P energy: -95.479 bonds (distance) P-C4' energy: -95.991 flat angles C4'-P-C4' energy: -116.855 flat angles P-C4'-P energy: -77.496 tors. eta vs tors. theta energy: -175.478 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1889.545540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.545540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.994557 (E_RNA) where: Base-Base interactions energy: -1347.268 where: short stacking energy: -544.737 Base-Backbone interact. energy: 0.056 local terms energy: -543.782120 where: bonds (distance) C4'-P energy: -82.920 bonds (distance) P-C4' energy: -103.530 flat angles C4'-P-C4' energy: -113.541 flat angles P-C4'-P energy: -81.307 tors. eta vs tors. theta energy: -162.484 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1862.963103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.963103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.956461 (E_RNA) where: Base-Base interactions energy: -1343.451 where: short stacking energy: -549.929 Base-Backbone interact. energy: 0.878 local terms energy: -521.383618 where: bonds (distance) C4'-P energy: -79.252 bonds (distance) P-C4' energy: -89.058 flat angles C4'-P-C4' energy: -118.337 flat angles P-C4'-P energy: -79.254 tors. eta vs tors. theta energy: -155.482 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1838.590634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.590634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.397876 (E_RNA) where: Base-Base interactions energy: -1306.505 where: short stacking energy: -545.659 Base-Backbone interact. energy: -0.833 local terms energy: -533.059872 where: bonds (distance) C4'-P energy: -90.461 bonds (distance) P-C4' energy: -87.158 flat angles C4'-P-C4' energy: -116.328 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -174.384 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1820.086029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.086029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.580683 (E_RNA) where: Base-Base interactions energy: -1313.812 where: short stacking energy: -523.489 Base-Backbone interact. energy: -0.633 local terms energy: -507.135888 where: bonds (distance) C4'-P energy: -80.768 bonds (distance) P-C4' energy: -79.100 flat angles C4'-P-C4' energy: -110.307 flat angles P-C4'-P energy: -75.077 tors. eta vs tors. theta energy: -161.884 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1782.503524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.503524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.528918 (E_RNA) where: Base-Base interactions energy: -1279.406 where: short stacking energy: -504.503 Base-Backbone interact. energy: 0.660 local terms energy: -505.782665 where: bonds (distance) C4'-P energy: -96.214 bonds (distance) P-C4' energy: -84.852 flat angles C4'-P-C4' energy: -90.682 flat angles P-C4'-P energy: -82.574 tors. eta vs tors. theta energy: -151.460 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1726.183690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.183690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.772688 (E_RNA) where: Base-Base interactions energy: -1250.902 where: short stacking energy: -491.766 Base-Backbone interact. energy: -0.437 local terms energy: -476.433673 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -87.204 flat angles C4'-P-C4' energy: -95.320 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -160.940 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1717.709982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.709982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.847148 (E_RNA) where: Base-Base interactions energy: -1241.244 where: short stacking energy: -495.175 Base-Backbone interact. energy: -0.665 local terms energy: -476.937654 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -79.144 flat angles C4'-P-C4' energy: -110.272 flat angles P-C4'-P energy: -72.330 tors. eta vs tors. theta energy: -153.865 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1668.557358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.557358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.318141 (E_RNA) where: Base-Base interactions energy: -1203.656 where: short stacking energy: -472.732 Base-Backbone interact. energy: -0.065 local terms energy: -466.597574 where: bonds (distance) C4'-P energy: -82.149 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -100.865 flat angles P-C4'-P energy: -68.678 tors. eta vs tors. theta energy: -148.919 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1644.769227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.769227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.109348 (E_RNA) where: Base-Base interactions energy: -1193.235 where: short stacking energy: -481.234 Base-Backbone interact. energy: -0.759 local terms energy: -455.116279 where: bonds (distance) C4'-P energy: -77.014 bonds (distance) P-C4' energy: -87.636 flat angles C4'-P-C4' energy: -87.467 flat angles P-C4'-P energy: -57.181 tors. eta vs tors. theta energy: -145.819 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1917.287300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.287300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.694890 (E_RNA) where: Base-Base interactions energy: -1360.769 where: short stacking energy: -563.643 Base-Backbone interact. energy: 1.725 local terms energy: -558.651167 where: bonds (distance) C4'-P energy: -96.126 bonds (distance) P-C4' energy: -94.194 flat angles C4'-P-C4' energy: -111.237 flat angles P-C4'-P energy: -85.233 tors. eta vs tors. theta energy: -171.860 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1909.849372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.849372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.702978 (E_RNA) where: Base-Base interactions energy: -1364.165 where: short stacking energy: -539.533 Base-Backbone interact. energy: 0.485 local terms energy: -547.023504 where: bonds (distance) C4'-P energy: -96.421 bonds (distance) P-C4' energy: -90.442 flat angles C4'-P-C4' energy: -114.381 flat angles P-C4'-P energy: -80.456 tors. eta vs tors. theta energy: -165.324 Dist. restrs. and SS energy: 0.854 (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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1855.798676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.798676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.905595 (E_RNA) where: Base-Base interactions energy: -1336.960 where: short stacking energy: -549.015 Base-Backbone interact. energy: -1.394 local terms energy: -518.551825 where: bonds (distance) C4'-P energy: -90.146 bonds (distance) P-C4' energy: -86.405 flat angles C4'-P-C4' energy: -108.800 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -165.097 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1822.307972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.307972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.666864 (E_RNA) where: Base-Base interactions energy: -1285.956 where: short stacking energy: -520.624 Base-Backbone interact. energy: -0.737 local terms energy: -536.974023 where: bonds (distance) C4'-P energy: -84.175 bonds (distance) P-C4' energy: -95.012 flat angles C4'-P-C4' energy: -114.140 flat angles P-C4'-P energy: -79.218 tors. eta vs tors. theta energy: -164.429 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1849.181349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.181349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.743036 (E_RNA) where: Base-Base interactions energy: -1327.437 where: short stacking energy: -535.186 Base-Backbone interact. energy: -0.127 local terms energy: -523.178654 where: bonds (distance) C4'-P energy: -90.552 bonds (distance) P-C4' energy: -88.891 flat angles C4'-P-C4' energy: -106.240 flat angles P-C4'-P energy: -79.870 tors. eta vs tors. theta energy: -157.625 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1782.630204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.630204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.603433 (E_RNA) where: Base-Base interactions energy: -1270.995 where: short stacking energy: -513.046 Base-Backbone interact. energy: -1.728 local terms energy: -511.880317 where: bonds (distance) C4'-P energy: -86.857 bonds (distance) P-C4' energy: -95.201 flat angles C4'-P-C4' energy: -105.772 flat angles P-C4'-P energy: -69.442 tors. eta vs tors. theta energy: -154.608 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1755.408368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.408368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.385993 (E_RNA) where: Base-Base interactions energy: -1244.522 where: short stacking energy: -502.223 Base-Backbone interact. energy: 3.581 local terms energy: -516.445950 where: bonds (distance) C4'-P energy: -83.523 bonds (distance) P-C4' energy: -92.762 flat angles C4'-P-C4' energy: -109.549 flat angles P-C4'-P energy: -76.899 tors. eta vs tors. theta energy: -153.713 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1701.184258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.184258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.731796 (E_RNA) where: Base-Base interactions energy: -1230.191 where: short stacking energy: -479.341 Base-Backbone interact. energy: -0.737 local terms energy: -471.804141 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -103.726 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -151.551 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1657.055711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.055711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.055303 (E_RNA) where: Base-Base interactions energy: -1221.893 where: short stacking energy: -490.432 Base-Backbone interact. energy: -0.696 local terms energy: -436.466046 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -95.077 flat angles P-C4'-P energy: -68.707 tors. eta vs tors. theta energy: -146.055 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1605.614488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.614488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.284202 (E_RNA) where: Base-Base interactions energy: -1163.318 where: short stacking energy: -447.106 Base-Backbone interact. energy: -1.508 local terms energy: -443.457692 where: bonds (distance) C4'-P energy: -85.811 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -100.981 flat angles P-C4'-P energy: -62.636 tors. eta vs tors. theta energy: -135.136 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1941.333214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.333214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.786682 (E_RNA) where: Base-Base interactions energy: -1377.377 where: short stacking energy: -567.403 Base-Backbone interact. energy: -0.073 local terms energy: -564.336476 where: bonds (distance) C4'-P energy: -101.482 bonds (distance) P-C4' energy: -96.720 flat angles C4'-P-C4' energy: -112.438 flat angles P-C4'-P energy: -83.454 tors. eta vs tors. theta energy: -170.243 Dist. restrs. and SS energy: 0.453 (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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1915.890344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.890344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.529322 (E_RNA) where: Base-Base interactions energy: -1353.342 where: short stacking energy: -540.807 Base-Backbone interact. energy: -1.995 local terms energy: -561.192304 where: bonds (distance) C4'-P energy: -96.755 bonds (distance) P-C4' energy: -97.130 flat angles C4'-P-C4' energy: -124.513 flat angles P-C4'-P energy: -78.402 tors. eta vs tors. theta energy: -164.393 Dist. restrs. and SS energy: 0.639 (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: 395 Temperature: 1.000000 Total energy: -1865.502061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.502061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.247388 (E_RNA) where: Base-Base interactions energy: -1346.768 where: short stacking energy: -530.330 Base-Backbone interact. energy: -0.782 local terms energy: -518.697776 where: bonds (distance) C4'-P energy: -78.399 bonds (distance) P-C4' energy: -91.095 flat angles C4'-P-C4' energy: -112.470 flat angles P-C4'-P energy: -77.026 tors. eta vs tors. theta energy: -159.707 Dist. restrs. and SS energy: 0.745 (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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1822.600207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.600207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.951470 (E_RNA) where: Base-Base interactions energy: -1298.798 where: short stacking energy: -526.805 Base-Backbone interact. energy: 3.345 local terms energy: -528.498467 where: bonds (distance) C4'-P energy: -91.212 bonds (distance) P-C4' energy: -87.172 flat angles C4'-P-C4' energy: -103.566 flat angles P-C4'-P energy: -77.541 tors. eta vs tors. theta energy: -169.007 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1830.314934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.314934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.438771 (E_RNA) where: Base-Base interactions energy: -1322.492 where: short stacking energy: -533.450 Base-Backbone interact. energy: -0.090 local terms energy: -508.857584 where: bonds (distance) C4'-P energy: -85.153 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -106.101 flat angles P-C4'-P energy: -83.516 tors. eta vs tors. theta energy: -153.074 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1771.605568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.605568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.071387 (E_RNA) where: Base-Base interactions energy: -1268.828 where: short stacking energy: -519.242 Base-Backbone interact. energy: -1.669 local terms energy: -502.574616 where: bonds (distance) C4'-P energy: -85.148 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -106.253 flat angles P-C4'-P energy: -72.354 tors. eta vs tors. theta energy: -157.943 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1746.825007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.825007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.879675 (E_RNA) where: Base-Base interactions energy: -1272.660 where: short stacking energy: -505.147 Base-Backbone interact. energy: 1.276 local terms energy: -477.496012 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -80.706 flat angles C4'-P-C4' energy: -105.327 flat angles P-C4'-P energy: -63.892 tors. eta vs tors. theta energy: -158.394 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1717.537939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.537939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.094775 (E_RNA) where: Base-Base interactions energy: -1232.563 where: short stacking energy: -481.304 Base-Backbone interact. energy: -0.631 local terms energy: -485.899949 where: bonds (distance) C4'-P energy: -67.103 bonds (distance) P-C4' energy: -90.666 flat angles C4'-P-C4' energy: -102.806 flat angles P-C4'-P energy: -69.595 tors. eta vs tors. theta energy: -155.730 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1653.621477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.621477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.724013 (E_RNA) where: Base-Base interactions energy: -1200.967 where: short stacking energy: -466.216 Base-Backbone interact. energy: -0.602 local terms energy: -454.154607 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -96.386 flat angles P-C4'-P energy: -59.867 tors. eta vs tors. theta energy: -146.131 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1623.301943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.301943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.299087 (E_RNA) where: Base-Base interactions energy: -1193.554 where: short stacking energy: -468.938 Base-Backbone interact. energy: 0.058 local terms energy: -431.802817 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -84.932 flat angles C4'-P-C4' energy: -88.398 flat angles P-C4'-P energy: -60.224 tors. eta vs tors. theta energy: -131.151 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1943.876809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.876809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.078864 (E_RNA) where: Base-Base interactions energy: -1394.836 where: short stacking energy: -560.107 Base-Backbone interact. energy: -0.167 local terms energy: -550.075269 where: bonds (distance) C4'-P energy: -90.842 bonds (distance) P-C4' energy: -105.190 flat angles C4'-P-C4' energy: -108.787 flat angles P-C4'-P energy: -77.296 tors. eta vs tors. theta energy: -167.961 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1884.515471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.515471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.595550 (E_RNA) where: Base-Base interactions energy: -1332.703 where: short stacking energy: -531.911 Base-Backbone interact. energy: 1.809 local terms energy: -554.700849 where: bonds (distance) C4'-P energy: -98.675 bonds (distance) P-C4' energy: -104.074 flat angles C4'-P-C4' energy: -108.131 flat angles P-C4'-P energy: -79.921 tors. eta vs tors. theta energy: -163.899 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1870.342586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.342586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.255137 (E_RNA) where: Base-Base interactions energy: -1322.519 where: short stacking energy: -540.239 Base-Backbone interact. energy: 3.440 local terms energy: -552.176114 where: bonds (distance) C4'-P energy: -86.355 bonds (distance) P-C4' energy: -94.294 flat angles C4'-P-C4' energy: -114.169 flat angles P-C4'-P energy: -82.782 tors. eta vs tors. theta energy: -174.576 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1836.934945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.934945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.444883 (E_RNA) where: Base-Base interactions energy: -1296.643 where: short stacking energy: -537.996 Base-Backbone interact. energy: 0.789 local terms energy: -542.590863 where: bonds (distance) C4'-P energy: -92.018 bonds (distance) P-C4' energy: -94.717 flat angles C4'-P-C4' energy: -111.084 flat angles P-C4'-P energy: -79.114 tors. eta vs tors. theta energy: -165.658 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1816.648883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.648883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.509750 (E_RNA) where: Base-Base interactions energy: -1298.141 where: short stacking energy: -519.308 Base-Backbone interact. energy: 0.746 local terms energy: -521.114284 where: bonds (distance) C4'-P energy: -82.441 bonds (distance) P-C4' energy: -89.135 flat angles C4'-P-C4' energy: -107.613 flat angles P-C4'-P energy: -72.296 tors. eta vs tors. theta energy: -169.630 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: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1756.224831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.224831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.581210 (E_RNA) where: Base-Base interactions energy: -1257.871 where: short stacking energy: -502.290 Base-Backbone interact. energy: -1.898 local terms energy: -497.812221 where: bonds (distance) C4'-P energy: -84.052 bonds (distance) P-C4' energy: -94.967 flat angles C4'-P-C4' energy: -93.776 flat angles P-C4'-P energy: -71.992 tors. eta vs tors. theta energy: -153.025 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1726.964024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.964024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.215103 (E_RNA) where: Base-Base interactions energy: -1240.868 where: short stacking energy: -492.110 Base-Backbone interact. energy: -0.623 local terms energy: -487.724182 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -86.142 flat angles C4'-P-C4' energy: -104.612 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -146.670 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1697.874725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.874725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.007768 (E_RNA) where: Base-Base interactions energy: -1231.773 where: short stacking energy: -468.139 Base-Backbone interact. energy: 0.996 local terms energy: -468.230048 where: bonds (distance) C4'-P energy: -72.938 bonds (distance) P-C4' energy: -88.545 flat angles C4'-P-C4' energy: -102.715 flat angles P-C4'-P energy: -62.936 tors. eta vs tors. theta energy: -141.097 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1651.520212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.034941 (E_RNA) where: Base-Base interactions energy: -1171.228 where: short stacking energy: -457.697 Base-Backbone interact. energy: 0.813 local terms energy: -482.620068 where: bonds (distance) C4'-P energy: -90.795 bonds (distance) P-C4' energy: -86.710 flat angles C4'-P-C4' energy: -99.949 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -139.550 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1639.284689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.284689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.356850 (E_RNA) where: Base-Base interactions energy: -1186.866 where: short stacking energy: -462.880 Base-Backbone interact. energy: 0.621 local terms energy: -455.111800 where: bonds (distance) C4'-P energy: -72.933 bonds (distance) P-C4' energy: -81.285 flat angles C4'-P-C4' energy: -103.042 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -144.772 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1954.876478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.876478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.244123 (E_RNA) where: Base-Base interactions energy: -1394.457 where: short stacking energy: -567.503 Base-Backbone interact. energy: -2.324 local terms energy: -559.463726 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -101.167 flat angles C4'-P-C4' energy: -114.058 flat angles P-C4'-P energy: -80.556 tors. eta vs tors. theta energy: -169.787 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1898.334090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.334090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.433362 (E_RNA) where: Base-Base interactions energy: -1340.636 where: short stacking energy: -541.789 Base-Backbone interact. energy: 1.162 local terms energy: -559.959854 where: bonds (distance) C4'-P energy: -97.845 bonds (distance) P-C4' energy: -107.648 flat angles C4'-P-C4' energy: -110.506 flat angles P-C4'-P energy: -81.735 tors. eta vs tors. theta energy: -162.226 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1859.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.681225 (E_RNA) where: Base-Base interactions energy: -1320.220 where: short stacking energy: -524.837 Base-Backbone interact. energy: -0.666 local terms energy: -539.795023 where: bonds (distance) C4'-P energy: -98.867 bonds (distance) P-C4' energy: -85.831 flat angles C4'-P-C4' energy: -110.785 flat angles P-C4'-P energy: -81.356 tors. eta vs tors. theta energy: -162.955 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1829.650771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.650771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.505191 (E_RNA) where: Base-Base interactions energy: -1306.324 where: short stacking energy: -517.456 Base-Backbone interact. energy: -1.218 local terms energy: -524.962948 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -98.710 flat angles C4'-P-C4' energy: -108.698 flat angles P-C4'-P energy: -79.519 tors. eta vs tors. theta energy: -159.338 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1811.806731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.806731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.562700 (E_RNA) where: Base-Base interactions energy: -1307.761 where: short stacking energy: -518.475 Base-Backbone interact. energy: 0.142 local terms energy: -504.943542 where: bonds (distance) C4'-P energy: -85.023 bonds (distance) P-C4' energy: -93.150 flat angles C4'-P-C4' energy: -96.733 flat angles P-C4'-P energy: -72.220 tors. eta vs tors. theta energy: -157.817 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1762.184163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.184163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.321877 (E_RNA) where: Base-Base interactions energy: -1253.532 where: short stacking energy: -500.247 Base-Backbone interact. energy: 0.978 local terms energy: -511.768413 where: bonds (distance) C4'-P energy: -81.736 bonds (distance) P-C4' energy: -84.229 flat angles C4'-P-C4' energy: -107.247 flat angles P-C4'-P energy: -82.471 tors. eta vs tors. theta energy: -156.086 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1706.972224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.972224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.141673 (E_RNA) where: Base-Base interactions energy: -1234.404 where: short stacking energy: -481.732 Base-Backbone interact. energy: -1.381 local terms energy: -472.357328 where: bonds (distance) C4'-P energy: -81.074 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -98.388 flat angles P-C4'-P energy: -68.231 tors. eta vs tors. theta energy: -146.520 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1691.337350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.337350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.179216 (E_RNA) where: Base-Base interactions energy: -1229.886 where: short stacking energy: -476.521 Base-Backbone interact. energy: -1.839 local terms energy: -460.453832 where: bonds (distance) C4'-P energy: -76.913 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -92.448 flat angles P-C4'-P energy: -64.216 tors. eta vs tors. theta energy: -152.028 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1669.934301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.049765 (E_RNA) where: Base-Base interactions energy: -1191.204 where: short stacking energy: -484.003 Base-Backbone interact. energy: -0.894 local terms energy: -480.952692 where: bonds (distance) C4'-P energy: -76.685 bonds (distance) P-C4' energy: -75.328 flat angles C4'-P-C4' energy: -109.796 flat angles P-C4'-P energy: -70.979 tors. eta vs tors. theta energy: -148.164 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1613.620527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.620527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.054309 (E_RNA) where: Base-Base interactions energy: -1180.986 where: short stacking energy: -463.198 Base-Backbone interact. energy: 0.427 local terms energy: -434.494479 where: bonds (distance) C4'-P energy: -76.324 bonds (distance) P-C4' energy: -80.373 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -142.398 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1950.436647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.436647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.412143 (E_RNA) where: Base-Base interactions energy: -1382.074 where: short stacking energy: -555.483 Base-Backbone interact. energy: -2.214 local terms energy: -567.124594 where: bonds (distance) C4'-P energy: -97.486 bonds (distance) P-C4' energy: -98.848 flat angles C4'-P-C4' energy: -114.027 flat angles P-C4'-P energy: -83.955 tors. eta vs tors. theta energy: -172.808 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1882.190724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.190724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.589519 (E_RNA) where: Base-Base interactions energy: -1331.355 where: short stacking energy: -545.160 Base-Backbone interact. energy: -0.019 local terms energy: -552.215953 where: bonds (distance) C4'-P energy: -84.255 bonds (distance) P-C4' energy: -95.814 flat angles C4'-P-C4' energy: -115.969 flat angles P-C4'-P energy: -88.817 tors. eta vs tors. theta energy: -167.361 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1846.120323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.120323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.553254 (E_RNA) where: Base-Base interactions energy: -1321.688 where: short stacking energy: -524.764 Base-Backbone interact. energy: 1.343 local terms energy: -527.208105 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -91.499 flat angles C4'-P-C4' energy: -113.942 flat angles P-C4'-P energy: -82.798 tors. eta vs tors. theta energy: -159.452 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1813.372386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.372386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.425872 (E_RNA) where: Base-Base interactions energy: -1302.454 where: short stacking energy: -519.430 Base-Backbone interact. energy: 0.644 local terms energy: -512.615596 where: bonds (distance) C4'-P energy: -79.849 bonds (distance) P-C4' energy: -90.552 flat angles C4'-P-C4' energy: -106.551 flat angles P-C4'-P energy: -75.366 tors. eta vs tors. theta energy: -160.297 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1831.661386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.661386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.642256 (E_RNA) where: Base-Base interactions energy: -1309.742 where: short stacking energy: -544.655 Base-Backbone interact. energy: 2.147 local terms energy: -526.047312 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -85.327 flat angles C4'-P-C4' energy: -111.659 flat angles P-C4'-P energy: -82.577 tors. eta vs tors. theta energy: -163.389 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1753.871681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.871681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.900395 (E_RNA) where: Base-Base interactions energy: -1260.156 where: short stacking energy: -498.627 Base-Backbone interact. energy: -0.220 local terms energy: -495.524329 where: bonds (distance) C4'-P energy: -78.791 bonds (distance) P-C4' energy: -82.910 flat angles C4'-P-C4' energy: -103.983 flat angles P-C4'-P energy: -78.900 tors. eta vs tors. theta energy: -150.940 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1730.184523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.184523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.546235 (E_RNA) where: Base-Base interactions energy: -1259.967 where: short stacking energy: -506.700 Base-Backbone interact. energy: -0.564 local terms energy: -471.015095 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -85.273 flat angles C4'-P-C4' energy: -97.902 flat angles P-C4'-P energy: -64.330 tors. eta vs tors. theta energy: -153.580 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1717.026318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.026318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.047680 (E_RNA) where: Base-Base interactions energy: -1233.632 where: short stacking energy: -477.771 Base-Backbone interact. energy: -0.627 local terms energy: -483.787756 where: bonds (distance) C4'-P energy: -81.714 bonds (distance) P-C4' energy: -90.114 flat angles C4'-P-C4' energy: -99.153 flat angles P-C4'-P energy: -63.349 tors. eta vs tors. theta energy: -149.458 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1657.667420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.667420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.982777 (E_RNA) where: Base-Base interactions energy: -1204.821 where: short stacking energy: -476.595 Base-Backbone interact. energy: -0.883 local terms energy: -453.278081 where: bonds (distance) C4'-P energy: -76.371 bonds (distance) P-C4' energy: -83.833 flat angles C4'-P-C4' energy: -92.188 flat angles P-C4'-P energy: -56.581 tors. eta vs tors. theta energy: -144.305 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1629.833793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.833793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.409972 (E_RNA) where: Base-Base interactions energy: -1200.343 where: short stacking energy: -460.963 Base-Backbone interact. energy: -0.939 local terms energy: -430.128026 where: bonds (distance) C4'-P energy: -81.224 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -87.859 flat angles P-C4'-P energy: -56.794 tors. eta vs tors. theta energy: -134.928 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1942.271545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.271545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.277802 (E_RNA) where: Base-Base interactions energy: -1381.370 where: short stacking energy: -552.218 Base-Backbone interact. energy: -0.859 local terms energy: -561.048797 where: bonds (distance) C4'-P energy: -99.078 bonds (distance) P-C4' energy: -99.629 flat angles C4'-P-C4' energy: -121.901 flat angles P-C4'-P energy: -73.078 tors. eta vs tors. theta energy: -167.363 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1886.178871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.178871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.566423 (E_RNA) where: Base-Base interactions energy: -1361.674 where: short stacking energy: -550.289 Base-Backbone interact. energy: -1.198 local terms energy: -523.694558 where: bonds (distance) C4'-P energy: -89.508 bonds (distance) P-C4' energy: -79.431 flat angles C4'-P-C4' energy: -112.385 flat angles P-C4'-P energy: -81.502 tors. eta vs tors. theta energy: -160.869 Dist. restrs. and SS energy: 0.388 (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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1869.385652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.385652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.009791 (E_RNA) where: Base-Base interactions energy: -1337.894 where: short stacking energy: -540.368 Base-Backbone interact. energy: -0.423 local terms energy: -531.693094 where: bonds (distance) C4'-P energy: -84.009 bonds (distance) P-C4' energy: -97.796 flat angles C4'-P-C4' energy: -106.351 flat angles P-C4'-P energy: -82.167 tors. eta vs tors. theta energy: -161.370 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1847.522960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.522960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.727231 (E_RNA) where: Base-Base interactions energy: -1314.653 where: short stacking energy: -519.890 Base-Backbone interact. energy: -1.028 local terms energy: -533.046014 where: bonds (distance) C4'-P energy: -90.486 bonds (distance) P-C4' energy: -89.060 flat angles C4'-P-C4' energy: -109.890 flat angles P-C4'-P energy: -80.694 tors. eta vs tors. theta energy: -162.916 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1798.888410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.888410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.709188 (E_RNA) where: Base-Base interactions energy: -1298.492 where: short stacking energy: -515.570 Base-Backbone interact. energy: -1.674 local terms energy: -500.543415 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -87.177 flat angles C4'-P-C4' energy: -105.696 flat angles P-C4'-P energy: -72.990 tors. eta vs tors. theta energy: -157.417 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1761.915071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.915071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.990314 (E_RNA) where: Base-Base interactions energy: -1256.452 where: short stacking energy: -504.450 Base-Backbone interact. energy: -0.230 local terms energy: -506.309047 where: bonds (distance) C4'-P energy: -81.095 bonds (distance) P-C4' energy: -87.534 flat angles C4'-P-C4' energy: -102.060 flat angles P-C4'-P energy: -75.574 tors. eta vs tors. theta energy: -160.046 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1746.698893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.698893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.587545 (E_RNA) where: Base-Base interactions energy: -1239.333 where: short stacking energy: -475.183 Base-Backbone interact. energy: 0.006 local terms energy: -509.260478 where: bonds (distance) C4'-P energy: -87.857 bonds (distance) P-C4' energy: -85.523 flat angles C4'-P-C4' energy: -112.795 flat angles P-C4'-P energy: -71.398 tors. eta vs tors. theta energy: -151.688 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1683.688515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.688515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.268242 (E_RNA) where: Base-Base interactions energy: -1220.612 where: short stacking energy: -483.211 Base-Backbone interact. energy: -2.232 local terms energy: -462.424320 where: bonds (distance) C4'-P energy: -81.791 bonds (distance) P-C4' energy: -78.134 flat angles C4'-P-C4' energy: -98.217 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -149.564 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1666.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.719372 (E_RNA) where: Base-Base interactions energy: -1214.151 where: short stacking energy: -472.966 Base-Backbone interact. energy: -1.096 local terms energy: -454.472042 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -96.995 flat angles P-C4'-P energy: -62.674 tors. eta vs tors. theta energy: -141.060 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1621.792850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.792850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.891069 (E_RNA) where: Base-Base interactions energy: -1178.135 where: short stacking energy: -456.719 Base-Backbone interact. energy: -1.695 local terms energy: -445.061015 where: bonds (distance) C4'-P energy: -81.537 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -89.235 flat angles P-C4'-P energy: -56.583 tors. eta vs tors. theta energy: -140.437 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1950.092491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.092491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.276362 (E_RNA) where: Base-Base interactions energy: -1406.208 where: short stacking energy: -575.521 Base-Backbone interact. energy: -1.338 local terms energy: -543.729789 where: bonds (distance) C4'-P energy: -90.257 bonds (distance) P-C4' energy: -96.461 flat angles C4'-P-C4' energy: -110.748 flat angles P-C4'-P energy: -77.157 tors. eta vs tors. theta energy: -169.107 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1910.116638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.116638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.759044 (E_RNA) where: Base-Base interactions energy: -1364.756 where: short stacking energy: -552.743 Base-Backbone interact. energy: -1.491 local terms energy: -544.511190 where: bonds (distance) C4'-P energy: -89.798 bonds (distance) P-C4' energy: -86.442 flat angles C4'-P-C4' energy: -118.747 flat angles P-C4'-P energy: -82.445 tors. eta vs tors. theta energy: -167.081 Dist. restrs. and SS energy: 0.642 (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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1854.967441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.967441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.079093 (E_RNA) where: Base-Base interactions energy: -1314.542 where: short stacking energy: -533.131 Base-Backbone interact. energy: -0.140 local terms energy: -541.397662 where: bonds (distance) C4'-P energy: -88.563 bonds (distance) P-C4' energy: -101.813 flat angles C4'-P-C4' energy: -107.546 flat angles P-C4'-P energy: -78.403 tors. eta vs tors. theta energy: -165.071 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1840.705083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.705083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.686331 (E_RNA) where: Base-Base interactions energy: -1317.211 where: short stacking energy: -520.822 Base-Backbone interact. energy: 0.090 local terms energy: -524.565478 where: bonds (distance) C4'-P energy: -84.891 bonds (distance) P-C4' energy: -96.525 flat angles C4'-P-C4' energy: -102.252 flat angles P-C4'-P energy: -79.134 tors. eta vs tors. theta energy: -161.763 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1782.036656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.036656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.209446 (E_RNA) where: Base-Base interactions energy: -1287.313 where: short stacking energy: -518.158 Base-Backbone interact. energy: 0.217 local terms energy: -496.113457 where: bonds (distance) C4'-P energy: -77.190 bonds (distance) P-C4' energy: -91.873 flat angles C4'-P-C4' energy: -100.678 flat angles P-C4'-P energy: -73.414 tors. eta vs tors. theta energy: -152.957 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1792.416219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.416219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.943481 (E_RNA) where: Base-Base interactions energy: -1297.099 where: short stacking energy: -526.687 Base-Backbone interact. energy: -0.846 local terms energy: -495.998509 where: bonds (distance) C4'-P energy: -67.037 bonds (distance) P-C4' energy: -93.128 flat angles C4'-P-C4' energy: -110.753 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -163.467 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1723.384655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.384655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.159264 (E_RNA) where: Base-Base interactions energy: -1237.454 where: short stacking energy: -497.240 Base-Backbone interact. energy: -1.764 local terms energy: -485.941428 where: bonds (distance) C4'-P energy: -84.498 bonds (distance) P-C4' energy: -90.510 flat angles C4'-P-C4' energy: -98.994 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -146.119 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1690.280946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.280946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.217826 (E_RNA) where: Base-Base interactions energy: -1224.254 where: short stacking energy: -485.880 Base-Backbone interact. energy: 0.134 local terms energy: -467.097684 where: bonds (distance) C4'-P energy: -76.801 bonds (distance) P-C4' energy: -74.918 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -69.058 tors. eta vs tors. theta energy: -144.241 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1661.488951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.488951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.704683 (E_RNA) where: Base-Base interactions energy: -1205.708 where: short stacking energy: -461.609 Base-Backbone interact. energy: 0.832 local terms energy: -457.828713 where: bonds (distance) C4'-P energy: -72.378 bonds (distance) P-C4' energy: -81.956 flat angles C4'-P-C4' energy: -100.565 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -143.823 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1631.280235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.280235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.159648 (E_RNA) where: Base-Base interactions energy: -1174.142 where: short stacking energy: -463.776 Base-Backbone interact. energy: 0.473 local terms energy: -460.491206 where: bonds (distance) C4'-P energy: -79.513 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -99.967 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -148.924 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1950.578414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.578414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.831724 (E_RNA) where: Base-Base interactions energy: -1379.175 where: short stacking energy: -571.351 Base-Backbone interact. energy: -1.271 local terms energy: -571.385636 where: bonds (distance) C4'-P energy: -102.792 bonds (distance) P-C4' energy: -86.466 flat angles C4'-P-C4' energy: -119.877 flat angles P-C4'-P energy: -91.563 tors. eta vs tors. theta energy: -170.688 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1899.701177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.701177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.831785 (E_RNA) where: Base-Base interactions energy: -1342.573 where: short stacking energy: -549.627 Base-Backbone interact. energy: -2.095 local terms energy: -556.164328 where: bonds (distance) C4'-P energy: -88.691 bonds (distance) P-C4' energy: -95.786 flat angles C4'-P-C4' energy: -123.365 flat angles P-C4'-P energy: -85.741 tors. eta vs tors. theta energy: -162.581 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1855.515578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.515578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.588358 (E_RNA) where: Base-Base interactions energy: -1314.620 where: short stacking energy: -532.591 Base-Backbone interact. energy: -1.262 local terms energy: -540.705687 where: bonds (distance) C4'-P energy: -87.572 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -113.741 flat angles P-C4'-P energy: -79.725 tors. eta vs tors. theta energy: -168.181 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1832.080436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.080436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.282857 (E_RNA) where: Base-Base interactions energy: -1313.762 where: short stacking energy: -534.506 Base-Backbone interact. energy: 1.676 local terms energy: -521.196714 where: bonds (distance) C4'-P energy: -89.349 bonds (distance) P-C4' energy: -80.005 flat angles C4'-P-C4' energy: -108.337 flat angles P-C4'-P energy: -84.633 tors. eta vs tors. theta energy: -158.873 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1834.541903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.541903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.884322 (E_RNA) where: Base-Base interactions energy: -1301.450 where: short stacking energy: -501.763 Base-Backbone interact. energy: 0.150 local terms energy: -534.584692 where: bonds (distance) C4'-P energy: -96.579 bonds (distance) P-C4' energy: -94.698 flat angles C4'-P-C4' energy: -104.445 flat angles P-C4'-P energy: -76.401 tors. eta vs tors. theta energy: -162.462 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1772.213553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.213553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.362410 (E_RNA) where: Base-Base interactions energy: -1293.188 where: short stacking energy: -518.576 Base-Backbone interact. energy: -0.449 local terms energy: -479.725438 where: bonds (distance) C4'-P energy: -82.963 bonds (distance) P-C4' energy: -73.474 flat angles C4'-P-C4' energy: -95.938 flat angles P-C4'-P energy: -74.166 tors. eta vs tors. theta energy: -153.185 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1739.441700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.441700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.001381 (E_RNA) where: Base-Base interactions energy: -1247.429 where: short stacking energy: -492.257 Base-Backbone interact. energy: -0.926 local terms energy: -492.645741 where: bonds (distance) C4'-P energy: -81.641 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -109.170 flat angles P-C4'-P energy: -73.898 tors. eta vs tors. theta energy: -151.141 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1680.789380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.789380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.082829 (E_RNA) where: Base-Base interactions energy: -1222.887 where: short stacking energy: -478.518 Base-Backbone interact. energy: 6.147 local terms energy: -466.343151 where: bonds (distance) C4'-P energy: -81.724 bonds (distance) P-C4' energy: -79.637 flat angles C4'-P-C4' energy: -90.419 flat angles P-C4'-P energy: -71.106 tors. eta vs tors. theta energy: -143.457 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1644.464414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.197168 (E_RNA) where: Base-Base interactions energy: -1189.004 where: short stacking energy: -455.332 Base-Backbone interact. energy: 1.654 local terms energy: -458.847258 where: bonds (distance) C4'-P energy: -89.807 bonds (distance) P-C4' energy: -81.976 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -57.482 tors. eta vs tors. theta energy: -136.650 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1644.400908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.400908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.291855 (E_RNA) where: Base-Base interactions energy: -1192.289 where: short stacking energy: -460.941 Base-Backbone interact. energy: -0.287 local terms energy: -453.715577 where: bonds (distance) C4'-P energy: -75.246 bonds (distance) P-C4' energy: -71.057 flat angles C4'-P-C4' energy: -92.490 flat angles P-C4'-P energy: -63.361 tors. eta vs tors. theta energy: -151.561 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1956.520404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.520404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.250244 (E_RNA) where: Base-Base interactions energy: -1412.137 where: short stacking energy: -569.221 Base-Backbone interact. energy: 0.428 local terms energy: -545.541615 where: bonds (distance) C4'-P energy: -92.468 bonds (distance) P-C4' energy: -94.524 flat angles C4'-P-C4' energy: -112.628 flat angles P-C4'-P energy: -78.620 tors. eta vs tors. theta energy: -167.302 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1895.654364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.654364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.669140 (E_RNA) where: Base-Base interactions energy: -1331.804 where: short stacking energy: -562.522 Base-Backbone interact. energy: -0.485 local terms energy: -565.380234 where: bonds (distance) C4'-P energy: -91.775 bonds (distance) P-C4' energy: -97.177 flat angles C4'-P-C4' energy: -122.959 flat angles P-C4'-P energy: -86.259 tors. eta vs tors. theta energy: -167.211 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1868.349064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.349064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.657577 (E_RNA) where: Base-Base interactions energy: -1337.205 where: short stacking energy: -544.811 Base-Backbone interact. energy: -0.242 local terms energy: -532.210391 where: bonds (distance) C4'-P energy: -83.392 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -113.488 flat angles P-C4'-P energy: -83.365 tors. eta vs tors. theta energy: -168.998 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1790.511991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.511991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.551208 (E_RNA) where: Base-Base interactions energy: -1285.550 where: short stacking energy: -514.948 Base-Backbone interact. energy: -0.946 local terms energy: -505.055329 where: bonds (distance) C4'-P energy: -84.427 bonds (distance) P-C4' energy: -96.271 flat angles C4'-P-C4' energy: -98.161 flat angles P-C4'-P energy: -68.828 tors. eta vs tors. theta energy: -157.367 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1819.449254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.449254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.386127 (E_RNA) where: Base-Base interactions energy: -1265.869 where: short stacking energy: -504.576 Base-Backbone interact. energy: -1.251 local terms energy: -553.266459 where: bonds (distance) C4'-P energy: -100.798 bonds (distance) P-C4' energy: -99.098 flat angles C4'-P-C4' energy: -109.312 flat angles P-C4'-P energy: -78.144 tors. eta vs tors. theta energy: -165.914 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1768.786926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.786926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.292208 (E_RNA) where: Base-Base interactions energy: -1260.985 where: short stacking energy: -493.174 Base-Backbone interact. energy: 0.356 local terms energy: -510.663057 where: bonds (distance) C4'-P energy: -82.768 bonds (distance) P-C4' energy: -92.438 flat angles C4'-P-C4' energy: -108.096 flat angles P-C4'-P energy: -71.291 tors. eta vs tors. theta energy: -156.070 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1741.319622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.319622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.921691 (E_RNA) where: Base-Base interactions energy: -1253.118 where: short stacking energy: -499.825 Base-Backbone interact. energy: -0.594 local terms energy: -489.210375 where: bonds (distance) C4'-P energy: -83.541 bonds (distance) P-C4' energy: -83.608 flat angles C4'-P-C4' energy: -97.011 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -159.007 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1720.686595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.686595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.900598 (E_RNA) where: Base-Base interactions energy: -1261.920 where: short stacking energy: -501.392 Base-Backbone interact. energy: 2.878 local terms energy: -462.858759 where: bonds (distance) C4'-P energy: -79.995 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -101.595 flat angles P-C4'-P energy: -68.114 tors. eta vs tors. theta energy: -154.851 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1647.576746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.576746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.357774 (E_RNA) where: Base-Base interactions energy: -1198.998 where: short stacking energy: -474.712 Base-Backbone interact. energy: 0.591 local terms energy: -451.950948 where: bonds (distance) C4'-P energy: -89.814 bonds (distance) P-C4' energy: -82.376 flat angles C4'-P-C4' energy: -88.786 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -133.728 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1657.597010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.597010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.229041 (E_RNA) where: Base-Base interactions energy: -1207.740 where: short stacking energy: -476.556 Base-Backbone interact. energy: 0.103 local terms energy: -452.592090 where: bonds (distance) C4'-P energy: -64.242 bonds (distance) P-C4' energy: -73.357 flat angles C4'-P-C4' energy: -98.177 flat angles P-C4'-P energy: -69.933 tors. eta vs tors. theta energy: -146.883 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1968.577439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.577439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.585170 (E_RNA) where: Base-Base interactions energy: -1400.518 where: short stacking energy: -579.255 Base-Backbone interact. energy: -0.742 local terms energy: -568.325221 where: bonds (distance) C4'-P energy: -103.247 bonds (distance) P-C4' energy: -92.932 flat angles C4'-P-C4' energy: -119.565 flat angles P-C4'-P energy: -77.564 tors. eta vs tors. theta energy: -175.016 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1888.785313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.785313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.805384 (E_RNA) where: Base-Base interactions energy: -1349.765 where: short stacking energy: -557.546 Base-Backbone interact. energy: 0.147 local terms energy: -540.186688 where: bonds (distance) C4'-P energy: -77.542 bonds (distance) P-C4' energy: -99.320 flat angles C4'-P-C4' energy: -110.749 flat angles P-C4'-P energy: -83.928 tors. eta vs tors. theta energy: -168.648 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1888.561407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.561407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.050737 (E_RNA) where: Base-Base interactions energy: -1362.171 where: short stacking energy: -562.932 Base-Backbone interact. energy: -0.099 local terms energy: -527.780824 where: bonds (distance) C4'-P energy: -92.465 bonds (distance) P-C4' energy: -84.014 flat angles C4'-P-C4' energy: -102.115 flat angles P-C4'-P energy: -75.925 tors. eta vs tors. theta energy: -173.262 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1841.166021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.166021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.443013 (E_RNA) where: Base-Base interactions energy: -1310.815 where: short stacking energy: -532.030 Base-Backbone interact. energy: -1.102 local terms energy: -530.525897 where: bonds (distance) C4'-P energy: -86.925 bonds (distance) P-C4' energy: -98.904 flat angles C4'-P-C4' energy: -106.134 flat angles P-C4'-P energy: -71.388 tors. eta vs tors. theta energy: -167.176 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1786.881262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.881262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.530318 (E_RNA) where: Base-Base interactions energy: -1257.015 where: short stacking energy: -495.607 Base-Backbone interact. energy: 0.102 local terms energy: -531.617504 where: bonds (distance) C4'-P energy: -92.939 bonds (distance) P-C4' energy: -106.579 flat angles C4'-P-C4' energy: -106.396 flat angles P-C4'-P energy: -76.239 tors. eta vs tors. theta energy: -149.465 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1775.385631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.385631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.963392 (E_RNA) where: Base-Base interactions energy: -1283.170 where: short stacking energy: -512.436 Base-Backbone interact. energy: 0.404 local terms energy: -494.197545 where: bonds (distance) C4'-P energy: -79.827 bonds (distance) P-C4' energy: -72.607 flat angles C4'-P-C4' energy: -108.255 flat angles P-C4'-P energy: -80.366 tors. eta vs tors. theta energy: -153.142 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1697.171591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.171591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.779445 (E_RNA) where: Base-Base interactions energy: -1208.949 where: short stacking energy: -488.926 Base-Backbone interact. energy: 1.353 local terms energy: -492.183082 where: bonds (distance) C4'-P energy: -87.686 bonds (distance) P-C4' energy: -86.710 flat angles C4'-P-C4' energy: -99.265 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -155.850 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1695.609863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.609863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.192771 (E_RNA) where: Base-Base interactions energy: -1214.610 where: short stacking energy: -473.111 Base-Backbone interact. energy: -1.605 local terms energy: -481.978279 where: bonds (distance) C4'-P energy: -78.272 bonds (distance) P-C4' energy: -85.979 flat angles C4'-P-C4' energy: -98.994 flat angles P-C4'-P energy: -66.741 tors. eta vs tors. theta energy: -151.993 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1660.326905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.326905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.766444 (E_RNA) where: Base-Base interactions energy: -1210.707 where: short stacking energy: -481.384 Base-Backbone interact. energy: 0.871 local terms energy: -452.930411 where: bonds (distance) C4'-P energy: -74.743 bonds (distance) P-C4' energy: -68.598 flat angles C4'-P-C4' energy: -90.459 flat angles P-C4'-P energy: -71.309 tors. eta vs tors. theta energy: -147.822 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1638.178870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.178870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.563736 (E_RNA) where: Base-Base interactions energy: -1180.361 where: short stacking energy: -453.803 Base-Backbone interact. energy: -0.314 local terms energy: -459.889410 where: bonds (distance) C4'-P energy: -83.052 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -98.631 flat angles P-C4'-P energy: -52.876 tors. eta vs tors. theta energy: -146.316 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1944.830220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.830220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.844956 (E_RNA) where: Base-Base interactions energy: -1388.123 where: short stacking energy: -565.636 Base-Backbone interact. energy: -0.830 local terms energy: -556.891741 where: bonds (distance) C4'-P energy: -98.937 bonds (distance) P-C4' energy: -99.176 flat angles C4'-P-C4' energy: -109.256 flat angles P-C4'-P energy: -78.541 tors. eta vs tors. theta energy: -170.982 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1902.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.330829 (E_RNA) where: Base-Base interactions energy: -1345.662 where: short stacking energy: -543.704 Base-Backbone interact. energy: -1.124 local terms energy: -556.544648 where: bonds (distance) C4'-P energy: -100.712 bonds (distance) P-C4' energy: -89.122 flat angles C4'-P-C4' energy: -116.918 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -167.342 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1889.703621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.703621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.365203 (E_RNA) where: Base-Base interactions energy: -1359.267 where: short stacking energy: -565.755 Base-Backbone interact. energy: -1.107 local terms energy: -530.990693 where: bonds (distance) C4'-P energy: -84.618 bonds (distance) P-C4' energy: -94.170 flat angles C4'-P-C4' energy: -110.444 flat angles P-C4'-P energy: -74.738 tors. eta vs tors. theta energy: -167.020 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1826.726870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.726870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.843218 (E_RNA) where: Base-Base interactions energy: -1316.168 where: short stacking energy: -528.457 Base-Backbone interact. energy: -0.429 local terms energy: -511.246894 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -82.401 flat angles C4'-P-C4' energy: -112.287 flat angles P-C4'-P energy: -84.013 tors. eta vs tors. theta energy: -154.643 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1772.510766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.510766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.264001 (E_RNA) where: Base-Base interactions energy: -1262.416 where: short stacking energy: -519.487 Base-Backbone interact. energy: 1.437 local terms energy: -513.285092 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -96.555 flat angles C4'-P-C4' energy: -109.462 flat angles P-C4'-P energy: -76.785 tors. eta vs tors. theta energy: -150.682 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1773.556501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.556501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.636553 (E_RNA) where: Base-Base interactions energy: -1270.706 where: short stacking energy: -498.010 Base-Backbone interact. energy: -0.600 local terms energy: -503.331197 where: bonds (distance) C4'-P energy: -85.047 bonds (distance) P-C4' energy: -84.894 flat angles C4'-P-C4' energy: -110.625 flat angles P-C4'-P energy: -70.399 tors. eta vs tors. theta energy: -152.367 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1734.874660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.874660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.374004 (E_RNA) where: Base-Base interactions energy: -1247.253 where: short stacking energy: -488.350 Base-Backbone interact. energy: -0.804 local terms energy: -488.317057 where: bonds (distance) C4'-P energy: -86.906 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -96.993 flat angles P-C4'-P energy: -65.297 tors. eta vs tors. theta energy: -160.122 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1688.362811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.362811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.307222 (E_RNA) where: Base-Base interactions energy: -1230.548 where: short stacking energy: -482.282 Base-Backbone interact. energy: 1.510 local terms energy: -460.268857 where: bonds (distance) C4'-P energy: -78.411 bonds (distance) P-C4' energy: -70.346 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -153.615 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1652.182337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.182337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.097453 (E_RNA) where: Base-Base interactions energy: -1202.841 where: short stacking energy: -482.970 Base-Backbone interact. energy: 0.560 local terms energy: -452.816481 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -101.336 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -151.603 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1646.463829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.463829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.408204 (E_RNA) where: Base-Base interactions energy: -1182.732 where: short stacking energy: -461.639 Base-Backbone interact. energy: -1.666 local terms energy: -465.009964 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -86.296 flat angles C4'-P-C4' energy: -100.975 flat angles P-C4'-P energy: -61.833 tors. eta vs tors. theta energy: -143.931 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1981.640987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.640987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.559429 (E_RNA) where: Base-Base interactions energy: -1398.175 where: short stacking energy: -570.456 Base-Backbone interact. energy: -0.134 local terms energy: -584.250318 where: bonds (distance) C4'-P energy: -110.597 bonds (distance) P-C4' energy: -98.268 flat angles C4'-P-C4' energy: -120.996 flat angles P-C4'-P energy: -82.673 tors. eta vs tors. theta energy: -171.717 Dist. restrs. and SS energy: 0.918 (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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1893.890971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.890971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.928199 (E_RNA) where: Base-Base interactions energy: -1338.364 where: short stacking energy: -533.764 Base-Backbone interact. energy: -1.879 local terms energy: -554.685098 where: bonds (distance) C4'-P energy: -96.840 bonds (distance) P-C4' energy: -89.745 flat angles C4'-P-C4' energy: -115.234 flat angles P-C4'-P energy: -83.668 tors. eta vs tors. theta energy: -169.198 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1844.363292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.363292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.239828 (E_RNA) where: Base-Base interactions energy: -1306.734 where: short stacking energy: -525.334 Base-Backbone interact. energy: 0.106 local terms energy: -538.611590 where: bonds (distance) C4'-P energy: -95.420 bonds (distance) P-C4' energy: -89.715 flat angles C4'-P-C4' energy: -106.291 flat angles P-C4'-P energy: -81.480 tors. eta vs tors. theta energy: -165.705 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1818.558976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.558976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.019506 (E_RNA) where: Base-Base interactions energy: -1297.070 where: short stacking energy: -512.614 Base-Backbone interact. energy: 2.114 local terms energy: -525.063447 where: bonds (distance) C4'-P energy: -93.242 bonds (distance) P-C4' energy: -95.934 flat angles C4'-P-C4' energy: -103.807 flat angles P-C4'-P energy: -68.176 tors. eta vs tors. theta energy: -163.905 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1821.652635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.652635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.316741 (E_RNA) where: Base-Base interactions energy: -1313.758 where: short stacking energy: -539.469 Base-Backbone interact. energy: 0.103 local terms energy: -509.661455 where: bonds (distance) C4'-P energy: -87.440 bonds (distance) P-C4' energy: -82.186 flat angles C4'-P-C4' energy: -102.021 flat angles P-C4'-P energy: -67.912 tors. eta vs tors. theta energy: -170.102 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1773.649710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.649710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.477474 (E_RNA) where: Base-Base interactions energy: -1270.393 where: short stacking energy: -505.441 Base-Backbone interact. energy: -0.659 local terms energy: -503.426391 where: bonds (distance) C4'-P energy: -77.874 bonds (distance) P-C4' energy: -95.399 flat angles C4'-P-C4' energy: -97.042 flat angles P-C4'-P energy: -74.204 tors. eta vs tors. theta energy: -158.908 Dist. restrs. and SS energy: 0.828 (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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1726.581443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.581443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.278727 (E_RNA) where: Base-Base interactions energy: -1256.935 where: short stacking energy: -506.529 Base-Backbone interact. energy: -2.539 local terms energy: -468.804566 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -83.425 flat angles C4'-P-C4' energy: -100.845 flat angles P-C4'-P energy: -64.910 tors. eta vs tors. theta energy: -151.687 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1682.895176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.895176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.672252 (E_RNA) where: Base-Base interactions energy: -1215.759 where: short stacking energy: -475.720 Base-Backbone interact. energy: -0.493 local terms energy: -468.420271 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -84.433 flat angles C4'-P-C4' energy: -100.273 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -141.956 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1652.017133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.017133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.492778 (E_RNA) where: Base-Base interactions energy: -1194.940 where: short stacking energy: -462.454 Base-Backbone interact. energy: -0.480 local terms energy: -458.073328 where: bonds (distance) C4'-P energy: -76.454 bonds (distance) P-C4' energy: -84.233 flat angles C4'-P-C4' energy: -95.149 flat angles P-C4'-P energy: -62.893 tors. eta vs tors. theta energy: -139.345 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1622.387395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.387395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.815520 (E_RNA) where: Base-Base interactions energy: -1161.029 where: short stacking energy: -447.865 Base-Backbone interact. energy: -2.124 local terms energy: -461.662635 where: bonds (distance) C4'-P energy: -71.934 bonds (distance) P-C4' energy: -74.224 flat angles C4'-P-C4' energy: -104.825 flat angles P-C4'-P energy: -70.599 tors. eta vs tors. theta energy: -140.080 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1950.200499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.200499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.791489 (E_RNA) where: Base-Base interactions energy: -1390.487 where: short stacking energy: -575.322 Base-Backbone interact. energy: -0.378 local terms energy: -559.926043 where: bonds (distance) C4'-P energy: -101.415 bonds (distance) P-C4' energy: -88.466 flat angles C4'-P-C4' energy: -114.367 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -174.783 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1910.722314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.722314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.827007 (E_RNA) where: Base-Base interactions energy: -1361.300 where: short stacking energy: -560.974 Base-Backbone interact. energy: -0.881 local terms energy: -549.645761 where: bonds (distance) C4'-P energy: -86.780 bonds (distance) P-C4' energy: -104.393 flat angles C4'-P-C4' energy: -112.727 flat angles P-C4'-P energy: -76.464 tors. eta vs tors. theta energy: -169.283 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1843.002243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.002243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.401993 (E_RNA) where: Base-Base interactions energy: -1308.464 where: short stacking energy: -538.493 Base-Backbone interact. energy: -1.482 local terms energy: -534.455934 where: bonds (distance) C4'-P energy: -93.947 bonds (distance) P-C4' energy: -87.657 flat angles C4'-P-C4' energy: -112.512 flat angles P-C4'-P energy: -79.052 tors. eta vs tors. theta energy: -161.287 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1811.315782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.584648 (E_RNA) where: Base-Base interactions energy: -1287.484 where: short stacking energy: -518.157 Base-Backbone interact. energy: -0.199 local terms energy: -524.901604 where: bonds (distance) C4'-P energy: -82.935 bonds (distance) P-C4' energy: -96.385 flat angles C4'-P-C4' energy: -105.448 flat angles P-C4'-P energy: -80.224 tors. eta vs tors. theta energy: -159.910 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1805.917118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.917118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.124619 (E_RNA) where: Base-Base interactions energy: -1282.364 where: short stacking energy: -525.325 Base-Backbone interact. energy: -1.940 local terms energy: -523.820160 where: bonds (distance) C4'-P energy: -84.269 bonds (distance) P-C4' energy: -90.769 flat angles C4'-P-C4' energy: -114.115 flat angles P-C4'-P energy: -73.389 tors. eta vs tors. theta energy: -161.279 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1781.016994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.016994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.033984 (E_RNA) where: Base-Base interactions energy: -1280.835 where: short stacking energy: -510.530 Base-Backbone interact. energy: 4.137 local terms energy: -505.336860 where: bonds (distance) C4'-P energy: -81.243 bonds (distance) P-C4' energy: -79.218 flat angles C4'-P-C4' energy: -97.796 flat angles P-C4'-P energy: -76.370 tors. eta vs tors. theta energy: -170.710 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1749.554332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.554332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.908358 (E_RNA) where: Base-Base interactions energy: -1266.472 where: short stacking energy: -508.195 Base-Backbone interact. energy: 0.178 local terms energy: -485.614773 where: bonds (distance) C4'-P energy: -76.151 bonds (distance) P-C4' energy: -82.909 flat angles C4'-P-C4' energy: -99.969 flat angles P-C4'-P energy: -64.184 tors. eta vs tors. theta energy: -162.401 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1698.714868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.714868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.297466 (E_RNA) where: Base-Base interactions energy: -1216.259 where: short stacking energy: -475.833 Base-Backbone interact. energy: -1.745 local terms energy: -482.293943 where: bonds (distance) C4'-P energy: -72.848 bonds (distance) P-C4' energy: -90.673 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -149.306 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1658.842064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.842064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.648465 (E_RNA) where: Base-Base interactions energy: -1196.158 where: short stacking energy: -468.513 Base-Backbone interact. energy: 2.895 local terms energy: -467.386021 where: bonds (distance) C4'-P energy: -75.492 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -95.095 flat angles P-C4'-P energy: -74.162 tors. eta vs tors. theta energy: -145.788 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1641.295115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.295115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.796046 (E_RNA) where: Base-Base interactions energy: -1175.314 where: short stacking energy: -465.797 Base-Backbone interact. energy: -0.424 local terms energy: -468.057890 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -79.589 flat angles C4'-P-C4' energy: -98.479 flat angles P-C4'-P energy: -66.833 tors. eta vs tors. theta energy: -149.836 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1964.124790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.124790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.777162 (E_RNA) where: Base-Base interactions energy: -1405.636 where: short stacking energy: -577.175 Base-Backbone interact. energy: -0.192 local terms energy: -558.948231 where: bonds (distance) C4'-P energy: -92.170 bonds (distance) P-C4' energy: -102.596 flat angles C4'-P-C4' energy: -112.664 flat angles P-C4'-P energy: -75.270 tors. eta vs tors. theta energy: -176.248 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1914.527825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.527825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.794579 (E_RNA) where: Base-Base interactions energy: -1359.328 where: short stacking energy: -552.400 Base-Backbone interact. energy: -0.592 local terms energy: -555.874082 where: bonds (distance) C4'-P energy: -87.959 bonds (distance) P-C4' energy: -97.243 flat angles C4'-P-C4' energy: -115.885 flat angles P-C4'-P energy: -79.043 tors. eta vs tors. theta energy: -175.744 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1863.175607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.175607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.453370 (E_RNA) where: Base-Base interactions energy: -1311.329 where: short stacking energy: -518.211 Base-Backbone interact. energy: -1.066 local terms energy: -552.059186 where: bonds (distance) C4'-P energy: -105.822 bonds (distance) P-C4' energy: -90.002 flat angles C4'-P-C4' energy: -116.168 flat angles P-C4'-P energy: -80.745 tors. eta vs tors. theta energy: -159.323 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1810.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.501703 (E_RNA) where: Base-Base interactions energy: -1298.015 where: short stacking energy: -518.826 Base-Backbone interact. energy: 0.335 local terms energy: -513.821694 where: bonds (distance) C4'-P energy: -79.464 bonds (distance) P-C4' energy: -87.217 flat angles C4'-P-C4' energy: -113.778 flat angles P-C4'-P energy: -70.504 tors. eta vs tors. theta energy: -162.859 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1766.543207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.543207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.916367 (E_RNA) where: Base-Base interactions energy: -1254.530 where: short stacking energy: -493.317 Base-Backbone interact. energy: -0.756 local terms energy: -512.630225 where: bonds (distance) C4'-P energy: -79.030 bonds (distance) P-C4' energy: -88.447 flat angles C4'-P-C4' energy: -117.963 flat angles P-C4'-P energy: -77.796 tors. eta vs tors. theta energy: -149.394 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: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1789.061593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.061593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.763552 (E_RNA) where: Base-Base interactions energy: -1281.702 where: short stacking energy: -505.336 Base-Backbone interact. energy: 0.500 local terms energy: -508.561871 where: bonds (distance) C4'-P energy: -79.457 bonds (distance) P-C4' energy: -87.865 flat angles C4'-P-C4' energy: -105.406 flat angles P-C4'-P energy: -73.994 tors. eta vs tors. theta energy: -161.839 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1740.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.938631 (E_RNA) where: Base-Base interactions energy: -1250.210 where: short stacking energy: -506.025 Base-Backbone interact. energy: -1.171 local terms energy: -490.557607 where: bonds (distance) C4'-P energy: -84.990 bonds (distance) P-C4' energy: -84.951 flat angles C4'-P-C4' energy: -95.138 flat angles P-C4'-P energy: -71.839 tors. eta vs tors. theta energy: -153.640 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1693.859418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.859418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.325513 (E_RNA) where: Base-Base interactions energy: -1197.067 where: short stacking energy: -477.034 Base-Backbone interact. energy: 0.564 local terms energy: -499.822863 where: bonds (distance) C4'-P energy: -93.507 bonds (distance) P-C4' energy: -89.766 flat angles C4'-P-C4' energy: -102.960 flat angles P-C4'-P energy: -67.017 tors. eta vs tors. theta energy: -146.571 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: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1677.288448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.288448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.328654 (E_RNA) where: Base-Base interactions energy: -1218.140 where: short stacking energy: -487.902 Base-Backbone interact. energy: 2.815 local terms energy: -467.004369 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -91.529 flat angles C4'-P-C4' energy: -99.273 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -146.686 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1614.426587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.426587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.722845 (E_RNA) where: Base-Base interactions energy: -1179.337 where: short stacking energy: -461.320 Base-Backbone interact. energy: -1.092 local terms energy: -435.293543 where: bonds (distance) C4'-P energy: -73.469 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -99.336 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -143.808 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1953.467312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.467312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.422748 (E_RNA) where: Base-Base interactions energy: -1394.907 where: short stacking energy: -576.227 Base-Backbone interact. energy: -0.793 local terms energy: -558.722503 where: bonds (distance) C4'-P energy: -97.243 bonds (distance) P-C4' energy: -95.177 flat angles C4'-P-C4' energy: -109.655 flat angles P-C4'-P energy: -83.560 tors. eta vs tors. theta energy: -173.087 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1897.066293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.066293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.850983 (E_RNA) where: Base-Base interactions energy: -1352.211 where: short stacking energy: -548.700 Base-Backbone interact. energy: -0.875 local terms energy: -544.764973 where: bonds (distance) C4'-P energy: -83.244 bonds (distance) P-C4' energy: -91.170 flat angles C4'-P-C4' energy: -114.564 flat angles P-C4'-P energy: -81.502 tors. eta vs tors. theta energy: -174.286 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1833.528485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.528485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.334906 (E_RNA) where: Base-Base interactions energy: -1294.851 where: short stacking energy: -521.615 Base-Backbone interact. energy: -1.436 local terms energy: -538.047347 where: bonds (distance) C4'-P energy: -79.962 bonds (distance) P-C4' energy: -103.999 flat angles C4'-P-C4' energy: -118.401 flat angles P-C4'-P energy: -78.983 tors. eta vs tors. theta energy: -156.703 Dist. restrs. and SS energy: 0.806 (S_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: 408 Temperature: 1.050000 Total energy: -1843.373908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.373908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.610792 (E_RNA) where: Base-Base interactions energy: -1313.169 where: short stacking energy: -526.704 Base-Backbone interact. energy: -0.104 local terms energy: -531.337769 where: bonds (distance) C4'-P energy: -85.243 bonds (distance) P-C4' energy: -94.475 flat angles C4'-P-C4' energy: -107.868 flat angles P-C4'-P energy: -79.989 tors. eta vs tors. theta energy: -163.763 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1822.430478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.430478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.321439 (E_RNA) where: Base-Base interactions energy: -1323.606 where: short stacking energy: -536.418 Base-Backbone interact. energy: -0.262 local terms energy: -499.453795 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -87.279 flat angles C4'-P-C4' energy: -106.247 flat angles P-C4'-P energy: -65.948 tors. eta vs tors. theta energy: -170.846 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1743.803001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.803001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.676164 (E_RNA) where: Base-Base interactions energy: -1241.591 where: short stacking energy: -501.670 Base-Backbone interact. energy: -0.563 local terms energy: -503.522067 where: bonds (distance) C4'-P energy: -89.583 bonds (distance) P-C4' energy: -89.230 flat angles C4'-P-C4' energy: -102.140 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -157.639 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1731.927150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.927150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.540183 (E_RNA) where: Base-Base interactions energy: -1247.996 where: short stacking energy: -495.830 Base-Backbone interact. energy: -2.319 local terms energy: -483.224943 where: bonds (distance) C4'-P energy: -80.027 bonds (distance) P-C4' energy: -80.504 flat angles C4'-P-C4' energy: -97.133 flat angles P-C4'-P energy: -68.386 tors. eta vs tors. theta energy: -157.175 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1696.683813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.683813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.194054 (E_RNA) where: Base-Base interactions energy: -1187.298 where: short stacking energy: -482.795 Base-Backbone interact. energy: -0.851 local terms energy: -513.045186 where: bonds (distance) C4'-P energy: -83.904 bonds (distance) P-C4' energy: -86.257 flat angles C4'-P-C4' energy: -110.838 flat angles P-C4'-P energy: -69.918 tors. eta vs tors. theta energy: -162.129 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1657.323610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.323610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.786842 (E_RNA) where: Base-Base interactions energy: -1186.631 where: short stacking energy: -471.889 Base-Backbone interact. energy: -1.527 local terms energy: -471.628589 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -82.227 flat angles C4'-P-C4' energy: -97.773 flat angles P-C4'-P energy: -69.559 tors. eta vs tors. theta energy: -149.346 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1646.357140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.357140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.502579 (E_RNA) where: Base-Base interactions energy: -1192.272 where: short stacking energy: -462.787 Base-Backbone interact. energy: -0.460 local terms energy: -454.770611 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -87.959 flat angles C4'-P-C4' energy: -94.449 flat angles P-C4'-P energy: -57.291 tors. eta vs tors. theta energy: -146.729 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1958.360554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.360554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.974903 (E_RNA) where: Base-Base interactions energy: -1403.447 where: short stacking energy: -575.799 Base-Backbone interact. energy: 1.044 local terms energy: -556.572137 where: bonds (distance) C4'-P energy: -94.618 bonds (distance) P-C4' energy: -97.448 flat angles C4'-P-C4' energy: -112.144 flat angles P-C4'-P energy: -76.634 tors. eta vs tors. theta energy: -175.729 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1884.634430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.634430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.734041 (E_RNA) where: Base-Base interactions energy: -1342.566 where: short stacking energy: -541.140 Base-Backbone interact. energy: 1.967 local terms energy: -545.135591 where: bonds (distance) C4'-P energy: -103.746 bonds (distance) P-C4' energy: -87.083 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -84.240 tors. eta vs tors. theta energy: -164.312 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1843.765399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.765399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.888411 (E_RNA) where: Base-Base interactions energy: -1302.773 where: short stacking energy: -524.027 Base-Backbone interact. energy: 0.415 local terms energy: -542.530616 where: bonds (distance) C4'-P energy: -96.501 bonds (distance) P-C4' energy: -83.772 flat angles C4'-P-C4' energy: -112.189 flat angles P-C4'-P energy: -87.352 tors. eta vs tors. theta energy: -162.718 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1864.759847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.759847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.110117 (E_RNA) where: Base-Base interactions energy: -1332.365 where: short stacking energy: -548.107 Base-Backbone interact. energy: -0.227 local terms energy: -533.518336 where: bonds (distance) C4'-P energy: -97.404 bonds (distance) P-C4' energy: -82.499 flat angles C4'-P-C4' energy: -106.564 flat angles P-C4'-P energy: -75.103 tors. eta vs tors. theta energy: -171.949 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1807.671156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.671156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.225455 (E_RNA) where: Base-Base interactions energy: -1261.792 where: short stacking energy: -504.053 Base-Backbone interact. energy: -0.327 local terms energy: -547.106884 where: bonds (distance) C4'-P energy: -85.701 bonds (distance) P-C4' energy: -109.410 flat angles C4'-P-C4' energy: -108.984 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: -166.627 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1744.048734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.048734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.413072 (E_RNA) where: Base-Base interactions energy: -1253.030 where: short stacking energy: -490.470 Base-Backbone interact. energy: -0.854 local terms energy: -492.528854 where: bonds (distance) C4'-P energy: -79.435 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -113.898 flat angles P-C4'-P energy: -73.591 tors. eta vs tors. theta energy: -145.283 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1734.976001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.976001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.159009 (E_RNA) where: Base-Base interactions energy: -1262.220 where: short stacking energy: -503.425 Base-Backbone interact. energy: -0.389 local terms energy: -473.549832 where: bonds (distance) C4'-P energy: -90.755 bonds (distance) P-C4' energy: -76.590 flat angles C4'-P-C4' energy: -100.095 flat angles P-C4'-P energy: -58.131 tors. eta vs tors. theta energy: -147.979 Dist. restrs. and SS energy: 1.183 (S_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: 409 Temperature: 1.250000 Total energy: -1674.987621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.987621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.701310 (E_RNA) where: Base-Base interactions energy: -1199.418 where: short stacking energy: -462.804 Base-Backbone interact. energy: -0.275 local terms energy: -477.008683 where: bonds (distance) C4'-P energy: -78.497 bonds (distance) P-C4' energy: -77.996 flat angles C4'-P-C4' energy: -109.933 flat angles P-C4'-P energy: -72.817 tors. eta vs tors. theta energy: -137.765 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1674.678239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.678239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.149897 (E_RNA) where: Base-Base interactions energy: -1235.236 where: short stacking energy: -497.557 Base-Backbone interact. energy: -0.548 local terms energy: -440.366249 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -104.629 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -156.734 Dist. restrs. and SS energy: 1.472 (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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1648.646063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.646063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.465263 (E_RNA) where: Base-Base interactions energy: -1209.413 where: short stacking energy: -475.937 Base-Backbone interact. energy: -0.758 local terms energy: -441.294279 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -74.158 flat angles C4'-P-C4' energy: -84.733 flat angles P-C4'-P energy: -63.024 tors. eta vs tors. theta energy: -148.001 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1938.340930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.340930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.868691 (E_RNA) where: Base-Base interactions energy: -1394.266 where: short stacking energy: -562.720 Base-Backbone interact. energy: 0.560 local terms energy: -545.162632 where: bonds (distance) C4'-P energy: -103.205 bonds (distance) P-C4' energy: -83.543 flat angles C4'-P-C4' energy: -113.563 flat angles P-C4'-P energy: -72.995 tors. eta vs tors. theta energy: -171.856 Dist. restrs. and SS energy: 0.528 (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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1923.665818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.665818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.021516 (E_RNA) where: Base-Base interactions energy: -1366.179 where: short stacking energy: -579.507 Base-Backbone interact. energy: 0.152 local terms energy: -558.994762 where: bonds (distance) C4'-P energy: -92.194 bonds (distance) P-C4' energy: -98.930 flat angles C4'-P-C4' energy: -114.056 flat angles P-C4'-P energy: -77.155 tors. eta vs tors. theta energy: -176.660 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1846.512586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.512586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.401671 (E_RNA) where: Base-Base interactions energy: -1326.074 where: short stacking energy: -530.370 Base-Backbone interact. energy: -0.266 local terms energy: -521.061590 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -99.197 flat angles C4'-P-C4' energy: -105.776 flat angles P-C4'-P energy: -77.722 tors. eta vs tors. theta energy: -157.044 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1844.960012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.960012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.307584 (E_RNA) where: Base-Base interactions energy: -1313.236 where: short stacking energy: -535.655 Base-Backbone interact. energy: 0.894 local terms energy: -534.965256 where: bonds (distance) C4'-P energy: -90.507 bonds (distance) P-C4' energy: -91.497 flat angles C4'-P-C4' energy: -108.515 flat angles P-C4'-P energy: -74.475 tors. eta vs tors. theta energy: -169.971 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1821.884963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.884963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.916374 (E_RNA) where: Base-Base interactions energy: -1293.727 where: short stacking energy: -532.334 Base-Backbone interact. energy: -0.838 local terms energy: -528.351550 where: bonds (distance) C4'-P energy: -84.844 bonds (distance) P-C4' energy: -89.769 flat angles C4'-P-C4' energy: -108.089 flat angles P-C4'-P energy: -77.545 tors. eta vs tors. theta energy: -168.104 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: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1741.196022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.196022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.398938 (E_RNA) where: Base-Base interactions energy: -1250.189 where: short stacking energy: -497.876 Base-Backbone interact. energy: -0.618 local terms energy: -491.591734 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -82.788 flat angles C4'-P-C4' energy: -99.258 flat angles P-C4'-P energy: -70.943 tors. eta vs tors. theta energy: -154.324 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1721.274040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.274040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.957962 (E_RNA) where: Base-Base interactions energy: -1231.730 where: short stacking energy: -478.338 Base-Backbone interact. energy: -0.620 local terms energy: -489.607930 where: bonds (distance) C4'-P energy: -83.994 bonds (distance) P-C4' energy: -83.474 flat angles C4'-P-C4' energy: -98.112 flat angles P-C4'-P energy: -72.996 tors. eta vs tors. theta energy: -151.032 Dist. restrs. and SS energy: 0.684 (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: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1677.504741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.504741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.286368 (E_RNA) where: Base-Base interactions energy: -1213.031 where: short stacking energy: -458.044 Base-Backbone interact. energy: -1.299 local terms energy: -463.956333 where: bonds (distance) C4'-P energy: -88.484 bonds (distance) P-C4' energy: -84.279 flat angles C4'-P-C4' energy: -87.810 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -138.720 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1665.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.569515 (E_RNA) where: Base-Base interactions energy: -1211.584 where: short stacking energy: -474.781 Base-Backbone interact. energy: 0.570 local terms energy: -455.555072 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -83.156 flat angles C4'-P-C4' energy: -100.389 flat angles P-C4'-P energy: -53.860 tors. eta vs tors. theta energy: -151.413 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1649.314814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.314814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.947280 (E_RNA) where: Base-Base interactions energy: -1180.283 where: short stacking energy: -466.044 Base-Backbone interact. energy: -1.000 local terms energy: -469.664647 where: bonds (distance) C4'-P energy: -74.599 bonds (distance) P-C4' energy: -87.062 flat angles C4'-P-C4' energy: -96.572 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -149.598 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1958.800128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.800128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.614383 (E_RNA) where: Base-Base interactions energy: -1390.051 where: short stacking energy: -566.058 Base-Backbone interact. energy: -1.032 local terms energy: -568.531723 where: bonds (distance) C4'-P energy: -94.726 bonds (distance) P-C4' energy: -100.736 flat angles C4'-P-C4' energy: -112.820 flat angles P-C4'-P energy: -89.871 tors. eta vs tors. theta energy: -170.378 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1907.747060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.747060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.297156 (E_RNA) where: Base-Base interactions energy: -1367.384 where: short stacking energy: -569.185 Base-Backbone interact. energy: -1.025 local terms energy: -539.888067 where: bonds (distance) C4'-P energy: -89.307 bonds (distance) P-C4' energy: -79.920 flat angles C4'-P-C4' energy: -116.422 flat angles P-C4'-P energy: -83.807 tors. eta vs tors. theta energy: -170.433 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1860.992503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.992503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.934278 (E_RNA) where: Base-Base interactions energy: -1320.630 where: short stacking energy: -526.937 Base-Backbone interact. energy: -1.140 local terms energy: -540.165027 where: bonds (distance) C4'-P energy: -90.317 bonds (distance) P-C4' energy: -93.387 flat angles C4'-P-C4' energy: -112.643 flat angles P-C4'-P energy: -78.254 tors. eta vs tors. theta energy: -165.563 Dist. restrs. and SS energy: 0.942 (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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1839.119352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.119352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.149957 (E_RNA) where: Base-Base interactions energy: -1317.280 where: short stacking energy: -525.164 Base-Backbone interact. energy: 0.304 local terms energy: -523.174866 where: bonds (distance) C4'-P energy: -88.668 bonds (distance) P-C4' energy: -91.613 flat angles C4'-P-C4' energy: -109.806 flat angles P-C4'-P energy: -71.167 tors. eta vs tors. theta energy: -161.921 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1815.886745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.886745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.733763 (E_RNA) where: Base-Base interactions energy: -1283.429 where: short stacking energy: -529.178 Base-Backbone interact. energy: -0.105 local terms energy: -534.200152 where: bonds (distance) C4'-P energy: -97.348 bonds (distance) P-C4' energy: -79.698 flat angles C4'-P-C4' energy: -115.708 flat angles P-C4'-P energy: -77.157 tors. eta vs tors. theta energy: -164.289 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1738.501420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.501420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.111904 (E_RNA) where: Base-Base interactions energy: -1240.059 where: short stacking energy: -483.553 Base-Backbone interact. energy: -0.820 local terms energy: -499.232548 where: bonds (distance) C4'-P energy: -89.936 bonds (distance) P-C4' energy: -95.325 flat angles C4'-P-C4' energy: -102.020 flat angles P-C4'-P energy: -61.079 tors. eta vs tors. theta energy: -150.873 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1730.568376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.568376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.716959 (E_RNA) where: Base-Base interactions energy: -1243.259 where: short stacking energy: -495.304 Base-Backbone interact. energy: -0.361 local terms energy: -488.096442 where: bonds (distance) C4'-P energy: -81.447 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -108.511 flat angles P-C4'-P energy: -70.036 tors. eta vs tors. theta energy: -150.934 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1726.279530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.279530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.134709 (E_RNA) where: Base-Base interactions energy: -1241.929 where: short stacking energy: -498.419 Base-Backbone interact. energy: 2.200 local terms energy: -489.405519 where: bonds (distance) C4'-P energy: -74.875 bonds (distance) P-C4' energy: -91.502 flat angles C4'-P-C4' energy: -105.808 flat angles P-C4'-P energy: -67.686 tors. eta vs tors. theta energy: -149.534 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1647.879721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.879721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.076123 (E_RNA) where: Base-Base interactions energy: -1201.866 where: short stacking energy: -476.730 Base-Backbone interact. energy: 2.585 local terms energy: -451.795355 where: bonds (distance) C4'-P energy: -75.507 bonds (distance) P-C4' energy: -75.374 flat angles C4'-P-C4' energy: -89.610 flat angles P-C4'-P energy: -63.577 tors. eta vs tors. theta energy: -147.727 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1609.053807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.053807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.159973 (E_RNA) where: Base-Base interactions energy: -1175.311 where: short stacking energy: -450.763 Base-Backbone interact. energy: -0.753 local terms energy: -435.095632 where: bonds (distance) C4'-P energy: -73.374 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -97.985 flat angles P-C4'-P energy: -62.004 tors. eta vs tors. theta energy: -137.342 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1955.428544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.428544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.435702 (E_RNA) where: Base-Base interactions energy: -1395.912 where: short stacking energy: -567.735 Base-Backbone interact. energy: 0.891 local terms energy: -561.414713 where: bonds (distance) C4'-P energy: -90.819 bonds (distance) P-C4' energy: -102.649 flat angles C4'-P-C4' energy: -117.739 flat angles P-C4'-P energy: -81.386 tors. eta vs tors. theta energy: -168.822 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1918.308252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.308252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.025540 (E_RNA) where: Base-Base interactions energy: -1361.086 where: short stacking energy: -544.655 Base-Backbone interact. energy: 0.792 local terms energy: -558.731333 where: bonds (distance) C4'-P energy: -98.197 bonds (distance) P-C4' energy: -93.620 flat angles C4'-P-C4' energy: -111.724 flat angles P-C4'-P energy: -83.973 tors. eta vs tors. theta energy: -171.216 Dist. restrs. and SS energy: 0.717 (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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1889.441493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.441493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.665958 (E_RNA) where: Base-Base interactions energy: -1332.967 where: short stacking energy: -543.997 Base-Backbone interact. energy: -0.214 local terms energy: -557.485293 where: bonds (distance) C4'-P energy: -95.629 bonds (distance) P-C4' energy: -108.670 flat angles C4'-P-C4' energy: -111.385 flat angles P-C4'-P energy: -82.042 tors. eta vs tors. theta energy: -159.759 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1850.818080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.818080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.422675 (E_RNA) where: Base-Base interactions energy: -1311.487 where: short stacking energy: -521.245 Base-Backbone interact. energy: -0.109 local terms energy: -540.826586 where: bonds (distance) C4'-P energy: -91.931 bonds (distance) P-C4' energy: -91.165 flat angles C4'-P-C4' energy: -112.092 flat angles P-C4'-P energy: -78.802 tors. eta vs tors. theta energy: -166.837 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1812.904893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.904893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.810617 (E_RNA) where: Base-Base interactions energy: -1290.605 where: short stacking energy: -509.345 Base-Backbone interact. energy: 0.322 local terms energy: -523.527636 where: bonds (distance) C4'-P energy: -91.638 bonds (distance) P-C4' energy: -85.914 flat angles C4'-P-C4' energy: -114.039 flat angles P-C4'-P energy: -78.212 tors. eta vs tors. theta energy: -153.725 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1742.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.651204 (E_RNA) where: Base-Base interactions energy: -1240.317 where: short stacking energy: -489.265 Base-Backbone interact. energy: -0.487 local terms energy: -502.847579 where: bonds (distance) C4'-P energy: -94.895 bonds (distance) P-C4' energy: -80.806 flat angles C4'-P-C4' energy: -102.009 flat angles P-C4'-P energy: -70.697 tors. eta vs tors. theta energy: -154.440 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1719.522805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.522805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.980461 (E_RNA) where: Base-Base interactions energy: -1236.494 where: short stacking energy: -507.029 Base-Backbone interact. energy: -0.258 local terms energy: -484.228732 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -107.838 flat angles P-C4'-P energy: -71.731 tors. eta vs tors. theta energy: -157.323 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1717.737477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.737477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.751217 (E_RNA) where: Base-Base interactions energy: -1224.556 where: short stacking energy: -500.795 Base-Backbone interact. energy: 1.198 local terms energy: -497.393067 where: bonds (distance) C4'-P energy: -78.878 bonds (distance) P-C4' energy: -76.597 flat angles C4'-P-C4' energy: -114.300 flat angles P-C4'-P energy: -64.469 tors. eta vs tors. theta energy: -163.149 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1661.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.988997 (E_RNA) where: Base-Base interactions energy: -1231.915 where: short stacking energy: -495.484 Base-Backbone interact. energy: -0.932 local terms energy: -431.142215 where: bonds (distance) C4'-P energy: -67.429 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -102.792 flat angles P-C4'-P energy: -60.498 tors. eta vs tors. theta energy: -146.414 Dist. restrs. and SS energy: 2.350 (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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1615.370257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.370257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.392752 (E_RNA) where: Base-Base interactions energy: -1168.877 where: short stacking energy: -451.991 Base-Backbone interact. energy: -1.139 local terms energy: -447.375853 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -77.224 flat angles C4'-P-C4' energy: -103.615 flat angles P-C4'-P energy: -58.154 tors. eta vs tors. theta energy: -141.808 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1960.935516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.935516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.546757 (E_RNA) where: Base-Base interactions energy: -1389.843 where: short stacking energy: -573.355 Base-Backbone interact. energy: 2.367 local terms energy: -574.071674 where: bonds (distance) C4'-P energy: -103.854 bonds (distance) P-C4' energy: -105.989 flat angles C4'-P-C4' energy: -117.223 flat angles P-C4'-P energy: -75.816 tors. eta vs tors. theta energy: -171.190 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1915.080131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.080131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.741852 (E_RNA) where: Base-Base interactions energy: -1373.723 where: short stacking energy: -557.402 Base-Backbone interact. energy: 0.731 local terms energy: -542.748986 where: bonds (distance) C4'-P energy: -91.595 bonds (distance) P-C4' energy: -98.226 flat angles C4'-P-C4' energy: -115.717 flat angles P-C4'-P energy: -68.236 tors. eta vs tors. theta energy: -168.975 Dist. restrs. and SS energy: 0.662 (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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1863.819700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.819700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.858260 (E_RNA) where: Base-Base interactions energy: -1321.359 where: short stacking energy: -541.593 Base-Backbone interact. energy: -0.174 local terms energy: -543.325506 where: bonds (distance) C4'-P energy: -89.836 bonds (distance) P-C4' energy: -94.038 flat angles C4'-P-C4' energy: -112.291 flat angles P-C4'-P energy: -89.149 tors. eta vs tors. theta energy: -158.011 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1814.572276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.572276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.122167 (E_RNA) where: Base-Base interactions energy: -1311.319 where: short stacking energy: -535.169 Base-Backbone interact. energy: 0.328 local terms energy: -505.131261 where: bonds (distance) C4'-P energy: -84.029 bonds (distance) P-C4' energy: -86.040 flat angles C4'-P-C4' energy: -108.679 flat angles P-C4'-P energy: -60.139 tors. eta vs tors. theta energy: -166.245 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1820.752217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.752217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.538122 (E_RNA) where: Base-Base interactions energy: -1311.707 where: short stacking energy: -507.905 Base-Backbone interact. energy: -0.930 local terms energy: -508.900909 where: bonds (distance) C4'-P energy: -89.879 bonds (distance) P-C4' energy: -87.430 flat angles C4'-P-C4' energy: -103.715 flat angles P-C4'-P energy: -77.946 tors. eta vs tors. theta energy: -149.931 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1749.254630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.254630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.971576 (E_RNA) where: Base-Base interactions energy: -1265.185 where: short stacking energy: -498.165 Base-Backbone interact. energy: -0.779 local terms energy: -485.007567 where: bonds (distance) C4'-P energy: -84.396 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -102.584 flat angles P-C4'-P energy: -66.885 tors. eta vs tors. theta energy: -156.259 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1709.861597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.861597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.563812 (E_RNA) where: Base-Base interactions energy: -1236.002 where: short stacking energy: -489.792 Base-Backbone interact. energy: 3.855 local terms energy: -479.416590 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -83.208 flat angles C4'-P-C4' energy: -86.027 flat angles P-C4'-P energy: -77.134 tors. eta vs tors. theta energy: -156.266 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1701.147226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.147226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.477312 (E_RNA) where: Base-Base interactions energy: -1246.425 where: short stacking energy: -505.611 Base-Backbone interact. energy: -0.616 local terms energy: -456.436361 where: bonds (distance) C4'-P energy: -79.136 bonds (distance) P-C4' energy: -74.301 flat angles C4'-P-C4' energy: -87.597 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -163.402 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1678.954580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.954580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.325254 (E_RNA) where: Base-Base interactions energy: -1218.774 where: short stacking energy: -484.264 Base-Backbone interact. energy: -0.431 local terms energy: -462.120144 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -113.325 flat angles P-C4'-P energy: -59.805 tors. eta vs tors. theta energy: -152.136 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1602.203550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.203550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.408865 (E_RNA) where: Base-Base interactions energy: -1169.812 where: short stacking energy: -459.078 Base-Backbone interact. energy: -1.974 local terms energy: -432.622242 where: bonds (distance) C4'-P energy: -61.957 bonds (distance) P-C4' energy: -71.057 flat angles C4'-P-C4' energy: -95.728 flat angles P-C4'-P energy: -60.522 tors. eta vs tors. theta energy: -143.358 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1944.752087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.752087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.352392 (E_RNA) where: Base-Base interactions energy: -1399.437 where: short stacking energy: -566.620 Base-Backbone interact. energy: -0.779 local terms energy: -545.136418 where: bonds (distance) C4'-P energy: -93.362 bonds (distance) P-C4' energy: -96.034 flat angles C4'-P-C4' energy: -108.813 flat angles P-C4'-P energy: -75.686 tors. eta vs tors. theta energy: -171.241 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1877.233198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.233198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.414914 (E_RNA) where: Base-Base interactions energy: -1339.354 where: short stacking energy: -550.803 Base-Backbone interact. energy: 0.433 local terms energy: -539.494042 where: bonds (distance) C4'-P energy: -87.457 bonds (distance) P-C4' energy: -98.452 flat angles C4'-P-C4' energy: -110.487 flat angles P-C4'-P energy: -76.233 tors. eta vs tors. theta energy: -166.865 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1869.003857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.003857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.342882 (E_RNA) where: Base-Base interactions energy: -1334.277 where: short stacking energy: -542.256 Base-Backbone interact. energy: -0.171 local terms energy: -535.895043 where: bonds (distance) C4'-P energy: -94.896 bonds (distance) P-C4' energy: -88.322 flat angles C4'-P-C4' energy: -106.922 flat angles P-C4'-P energy: -74.185 tors. eta vs tors. theta energy: -171.570 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1834.622868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.622868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.885317 (E_RNA) where: Base-Base interactions energy: -1307.331 where: short stacking energy: -527.837 Base-Backbone interact. energy: -0.904 local terms energy: -527.649978 where: bonds (distance) C4'-P energy: -84.936 bonds (distance) P-C4' energy: -98.312 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -82.914 tors. eta vs tors. theta energy: -165.289 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1786.325592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.325592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.374821 (E_RNA) where: Base-Base interactions energy: -1262.116 where: short stacking energy: -501.533 Base-Backbone interact. energy: 0.462 local terms energy: -526.720846 where: bonds (distance) C4'-P energy: -84.301 bonds (distance) P-C4' energy: -87.622 flat angles C4'-P-C4' energy: -121.835 flat angles P-C4'-P energy: -78.429 tors. eta vs tors. theta energy: -154.534 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1743.081034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.081034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.535245 (E_RNA) where: Base-Base interactions energy: -1257.910 where: short stacking energy: -516.922 Base-Backbone interact. energy: -0.005 local terms energy: -487.619960 where: bonds (distance) C4'-P energy: -87.939 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -100.944 flat angles P-C4'-P energy: -72.196 tors. eta vs tors. theta energy: -158.437 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1730.592354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.592354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.556054 (E_RNA) where: Base-Base interactions energy: -1238.581 where: short stacking energy: -504.035 Base-Backbone interact. energy: 0.332 local terms energy: -493.306546 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -81.216 flat angles C4'-P-C4' energy: -103.951 flat angles P-C4'-P energy: -74.900 tors. eta vs tors. theta energy: -156.329 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1690.065056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.065056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.049962 (E_RNA) where: Base-Base interactions energy: -1234.613 where: short stacking energy: -484.233 Base-Backbone interact. energy: 1.103 local terms energy: -458.540393 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -73.723 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -57.228 tors. eta vs tors. theta energy: -153.757 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1676.809333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.809333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.995142 (E_RNA) where: Base-Base interactions energy: -1213.050 where: short stacking energy: -473.646 Base-Backbone interact. energy: -0.435 local terms energy: -464.510115 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -73.638 flat angles C4'-P-C4' energy: -100.844 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -150.196 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1601.241745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.241745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.959851 (E_RNA) where: Base-Base interactions energy: -1179.971 where: short stacking energy: -447.373 Base-Backbone interact. energy: -0.609 local terms energy: -422.379767 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -88.309 flat angles P-C4'-P energy: -61.409 tors. eta vs tors. theta energy: -135.848 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1930.714270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.714270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.707640 (E_RNA) where: Base-Base interactions energy: -1382.561 where: short stacking energy: -558.071 Base-Backbone interact. energy: -1.199 local terms energy: -547.947975 where: bonds (distance) C4'-P energy: -96.473 bonds (distance) P-C4' energy: -98.594 flat angles C4'-P-C4' energy: -117.013 flat angles P-C4'-P energy: -76.118 tors. eta vs tors. theta energy: -159.750 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1872.444006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.444006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.308931 (E_RNA) where: Base-Base interactions energy: -1334.815 where: short stacking energy: -549.930 Base-Backbone interact. energy: -0.403 local terms energy: -538.091752 where: bonds (distance) C4'-P energy: -86.643 bonds (distance) P-C4' energy: -99.914 flat angles C4'-P-C4' energy: -102.677 flat angles P-C4'-P energy: -77.377 tors. eta vs tors. theta energy: -171.481 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1862.979199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.979199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.689582 (E_RNA) where: Base-Base interactions energy: -1326.152 where: short stacking energy: -532.326 Base-Backbone interact. energy: -0.576 local terms energy: -537.961415 where: bonds (distance) C4'-P energy: -86.228 bonds (distance) P-C4' energy: -93.100 flat angles C4'-P-C4' energy: -112.459 flat angles P-C4'-P energy: -77.360 tors. eta vs tors. theta energy: -168.814 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1819.412028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.412028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.401724 (E_RNA) where: Base-Base interactions energy: -1300.815 where: short stacking energy: -518.047 Base-Backbone interact. energy: -1.727 local terms energy: -518.859350 where: bonds (distance) C4'-P energy: -85.460 bonds (distance) P-C4' energy: -80.123 flat angles C4'-P-C4' energy: -116.214 flat angles P-C4'-P energy: -78.987 tors. eta vs tors. theta energy: -158.075 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1813.278819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.278819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.846704 (E_RNA) where: Base-Base interactions energy: -1297.673 where: short stacking energy: -518.310 Base-Backbone interact. energy: -0.489 local terms energy: -516.684121 where: bonds (distance) C4'-P energy: -92.569 bonds (distance) P-C4' energy: -79.146 flat angles C4'-P-C4' energy: -112.062 flat angles P-C4'-P energy: -72.597 tors. eta vs tors. theta energy: -160.310 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1742.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.384199 (E_RNA) where: Base-Base interactions energy: -1253.522 where: short stacking energy: -505.203 Base-Backbone interact. energy: -0.347 local terms energy: -490.515081 where: bonds (distance) C4'-P energy: -79.100 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -109.033 flat angles P-C4'-P energy: -67.534 tors. eta vs tors. theta energy: -154.908 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1733.837975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.837975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.039653 (E_RNA) where: Base-Base interactions energy: -1244.367 where: short stacking energy: -496.260 Base-Backbone interact. energy: 0.910 local terms energy: -492.583113 where: bonds (distance) C4'-P energy: -91.256 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -106.812 flat angles P-C4'-P energy: -65.673 tors. eta vs tors. theta energy: -152.705 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1728.747412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.747412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.454836 (E_RNA) where: Base-Base interactions energy: -1234.485 where: short stacking energy: -492.892 Base-Backbone interact. energy: -1.080 local terms energy: -494.889881 where: bonds (distance) C4'-P energy: -86.018 bonds (distance) P-C4' energy: -87.267 flat angles C4'-P-C4' energy: -92.750 flat angles P-C4'-P energy: -73.403 tors. eta vs tors. theta energy: -155.452 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1669.694161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.694161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.133622 (E_RNA) where: Base-Base interactions energy: -1224.389 where: short stacking energy: -490.165 Base-Backbone interact. energy: 1.783 local terms energy: -448.528084 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -82.873 flat angles C4'-P-C4' energy: -98.522 flat angles P-C4'-P energy: -64.338 tors. eta vs tors. theta energy: -143.688 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1607.153226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.153226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.678864 (E_RNA) where: Base-Base interactions energy: -1166.458 where: short stacking energy: -449.432 Base-Backbone interact. energy: -1.144 local terms energy: -443.076478 where: bonds (distance) C4'-P energy: -71.654 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -110.309 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -140.310 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1947.660279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.660279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.759684 (E_RNA) where: Base-Base interactions energy: -1380.872 where: short stacking energy: -557.992 Base-Backbone interact. energy: -0.704 local terms energy: -567.183681 where: bonds (distance) C4'-P energy: -94.290 bonds (distance) P-C4' energy: -112.209 flat angles C4'-P-C4' energy: -104.542 flat angles P-C4'-P energy: -85.096 tors. eta vs tors. theta energy: -171.047 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1886.369552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.369552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.117591 (E_RNA) where: Base-Base interactions energy: -1344.178 where: short stacking energy: -540.861 Base-Backbone interact. energy: -1.396 local terms energy: -541.544162 where: bonds (distance) C4'-P energy: -99.796 bonds (distance) P-C4' energy: -93.241 flat angles C4'-P-C4' energy: -114.669 flat angles P-C4'-P energy: -69.001 tors. eta vs tors. theta energy: -164.837 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1885.635952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.635952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.386939 (E_RNA) where: Base-Base interactions energy: -1325.419 where: short stacking energy: -540.174 Base-Backbone interact. energy: -0.899 local terms energy: -561.069076 where: bonds (distance) C4'-P energy: -103.946 bonds (distance) P-C4' energy: -96.939 flat angles C4'-P-C4' energy: -114.821 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -166.029 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1821.884750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.884750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.885204 (E_RNA) where: Base-Base interactions energy: -1283.489 where: short stacking energy: -520.173 Base-Backbone interact. energy: 0.850 local terms energy: -541.246645 where: bonds (distance) C4'-P energy: -83.024 bonds (distance) P-C4' energy: -96.123 flat angles C4'-P-C4' energy: -110.084 flat angles P-C4'-P energy: -91.629 tors. eta vs tors. theta energy: -160.387 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1802.471582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.471582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.516188 (E_RNA) where: Base-Base interactions energy: -1282.386 where: short stacking energy: -504.347 Base-Backbone interact. energy: -0.378 local terms energy: -520.752346 where: bonds (distance) C4'-P energy: -90.179 bonds (distance) P-C4' energy: -83.136 flat angles C4'-P-C4' energy: -108.509 flat angles P-C4'-P energy: -73.466 tors. eta vs tors. theta energy: -165.462 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1771.737323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.737323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.200664 (E_RNA) where: Base-Base interactions energy: -1277.415 where: short stacking energy: -511.805 Base-Backbone interact. energy: -1.529 local terms energy: -494.256411 where: bonds (distance) C4'-P energy: -85.122 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -110.290 flat angles P-C4'-P energy: -61.761 tors. eta vs tors. theta energy: -158.682 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1736.526020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.526020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.042747 (E_RNA) where: Base-Base interactions energy: -1259.522 where: short stacking energy: -496.444 Base-Backbone interact. energy: 0.083 local terms energy: -478.604174 where: bonds (distance) C4'-P energy: -75.802 bonds (distance) P-C4' energy: -80.554 flat angles C4'-P-C4' energy: -105.889 flat angles P-C4'-P energy: -65.852 tors. eta vs tors. theta energy: -150.506 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1691.922304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.922304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.222828 (E_RNA) where: Base-Base interactions energy: -1223.918 where: short stacking energy: -482.185 Base-Backbone interact. energy: 1.028 local terms energy: -471.332382 where: bonds (distance) C4'-P energy: -90.418 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -100.980 flat angles P-C4'-P energy: -67.414 tors. eta vs tors. theta energy: -144.881 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1639.814367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.814367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.823444 (E_RNA) where: Base-Base interactions energy: -1181.294 where: short stacking energy: -463.832 Base-Backbone interact. energy: -0.071 local terms energy: -460.458497 where: bonds (distance) C4'-P energy: -81.769 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -69.220 tors. eta vs tors. theta energy: -148.923 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1656.465868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.465868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.611747 (E_RNA) where: Base-Base interactions energy: -1194.517 where: short stacking energy: -470.392 Base-Backbone interact. energy: -1.666 local terms energy: -462.429382 where: bonds (distance) C4'-P energy: -77.298 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -98.371 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -145.615 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1950.652892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.652892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.671382 (E_RNA) where: Base-Base interactions energy: -1371.692 where: short stacking energy: -560.679 Base-Backbone interact. energy: -0.979 local terms energy: -578.999908 where: bonds (distance) C4'-P energy: -102.051 bonds (distance) P-C4' energy: -101.946 flat angles C4'-P-C4' energy: -111.587 flat angles P-C4'-P energy: -85.828 tors. eta vs tors. theta energy: -177.588 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1933.145534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.145534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.332042 (E_RNA) where: Base-Base interactions energy: -1369.444 where: short stacking energy: -564.745 Base-Backbone interact. energy: -0.161 local terms energy: -564.727260 where: bonds (distance) C4'-P energy: -94.852 bonds (distance) P-C4' energy: -95.373 flat angles C4'-P-C4' energy: -112.168 flat angles P-C4'-P energy: -88.222 tors. eta vs tors. theta energy: -174.112 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1879.822491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.822491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.569722 (E_RNA) where: Base-Base interactions energy: -1319.547 where: short stacking energy: -532.610 Base-Backbone interact. energy: 1.126 local terms energy: -562.147990 where: bonds (distance) C4'-P energy: -105.484 bonds (distance) P-C4' energy: -97.019 flat angles C4'-P-C4' energy: -108.273 flat angles P-C4'-P energy: -86.328 tors. eta vs tors. theta energy: -165.044 Dist. restrs. and SS energy: 0.747 (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: 417 Temperature: 1.050000 Total energy: -1837.612898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.612898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.169441 (E_RNA) where: Base-Base interactions energy: -1307.676 where: short stacking energy: -527.639 Base-Backbone interact. energy: -1.424 local terms energy: -531.070372 where: bonds (distance) C4'-P energy: -96.205 bonds (distance) P-C4' energy: -92.822 flat angles C4'-P-C4' energy: -103.860 flat angles P-C4'-P energy: -69.734 tors. eta vs tors. theta energy: -168.450 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1824.723785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.723785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.457367 (E_RNA) where: Base-Base interactions energy: -1292.893 where: short stacking energy: -518.126 Base-Backbone interact. energy: 0.324 local terms energy: -532.887883 where: bonds (distance) C4'-P energy: -87.611 bonds (distance) P-C4' energy: -98.984 flat angles C4'-P-C4' energy: -105.678 flat angles P-C4'-P energy: -78.369 tors. eta vs tors. theta energy: -162.246 Dist. restrs. and SS energy: 0.734 (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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1763.478662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.478662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.413872 (E_RNA) where: Base-Base interactions energy: -1270.390 where: short stacking energy: -495.490 Base-Backbone interact. energy: 1.037 local terms energy: -495.060579 where: bonds (distance) C4'-P energy: -79.743 bonds (distance) P-C4' energy: -86.248 flat angles C4'-P-C4' energy: -100.719 flat angles P-C4'-P energy: -74.966 tors. eta vs tors. theta energy: -153.384 Dist. restrs. and SS energy: 0.935 (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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1756.930335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.930335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.915864 (E_RNA) where: Base-Base interactions energy: -1267.015 where: short stacking energy: -518.999 Base-Backbone interact. energy: 1.291 local terms energy: -493.192206 where: bonds (distance) C4'-P energy: -77.590 bonds (distance) P-C4' energy: -78.245 flat angles C4'-P-C4' energy: -101.737 flat angles P-C4'-P energy: -71.311 tors. eta vs tors. theta energy: -164.309 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1715.598784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.598784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.337836 (E_RNA) where: Base-Base interactions energy: -1225.048 where: short stacking energy: -487.888 Base-Backbone interact. energy: 0.070 local terms energy: -493.359780 where: bonds (distance) C4'-P energy: -83.535 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -98.684 flat angles P-C4'-P energy: -68.973 tors. eta vs tors. theta energy: -154.249 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1643.457725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.457725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.442089 (E_RNA) where: Base-Base interactions energy: -1184.767 where: short stacking energy: -467.645 Base-Backbone interact. energy: -0.668 local terms energy: -461.006324 where: bonds (distance) C4'-P energy: -85.009 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -94.205 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -150.155 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1638.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.810346 (E_RNA) where: Base-Base interactions energy: -1187.347 where: short stacking energy: -468.822 Base-Backbone interact. energy: 0.662 local terms energy: -454.125014 where: bonds (distance) C4'-P energy: -70.694 bonds (distance) P-C4' energy: -94.980 flat angles C4'-P-C4' energy: -83.699 flat angles P-C4'-P energy: -65.874 tors. eta vs tors. theta energy: -138.879 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1962.710621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.710621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.711637 (E_RNA) where: Base-Base interactions energy: -1391.769 where: short stacking energy: -575.345 Base-Backbone interact. energy: -0.103 local terms energy: -571.839782 where: bonds (distance) C4'-P energy: -98.086 bonds (distance) P-C4' energy: -98.007 flat angles C4'-P-C4' energy: -111.354 flat angles P-C4'-P energy: -83.331 tors. eta vs tors. theta energy: -181.060 Dist. restrs. and SS energy: 1.001 (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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1911.028218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.028218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.930628 (E_RNA) where: Base-Base interactions energy: -1345.981 where: short stacking energy: -553.167 Base-Backbone interact. energy: -0.095 local terms energy: -565.854539 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -108.222 flat angles C4'-P-C4' energy: -110.951 flat angles P-C4'-P energy: -88.994 tors. eta vs tors. theta energy: -173.072 Dist. restrs. and SS energy: 0.902 (S_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: 418 Temperature: 1.000000 Total energy: -1898.504842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.504842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.497067 (E_RNA) where: Base-Base interactions energy: -1359.974 where: short stacking energy: -559.898 Base-Backbone interact. energy: -0.580 local terms energy: -538.943095 where: bonds (distance) C4'-P energy: -94.120 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -113.826 flat angles P-C4'-P energy: -75.070 tors. eta vs tors. theta energy: -175.057 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1828.450423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.450423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.713300 (E_RNA) where: Base-Base interactions energy: -1323.787 where: short stacking energy: -520.180 Base-Backbone interact. energy: 5.530 local terms energy: -511.456440 where: bonds (distance) C4'-P energy: -81.320 bonds (distance) P-C4' energy: -88.444 flat angles C4'-P-C4' energy: -102.662 flat angles P-C4'-P energy: -80.326 tors. eta vs tors. theta energy: -158.705 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1772.524121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.524121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.717216 (E_RNA) where: Base-Base interactions energy: -1275.135 where: short stacking energy: -499.281 Base-Backbone interact. energy: -1.240 local terms energy: -497.342033 where: bonds (distance) C4'-P energy: -86.939 bonds (distance) P-C4' energy: -80.745 flat angles C4'-P-C4' energy: -103.687 flat angles P-C4'-P energy: -72.098 tors. eta vs tors. theta energy: -153.872 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1803.991013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.991013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.471233 (E_RNA) where: Base-Base interactions energy: -1294.970 where: short stacking energy: -516.822 Base-Backbone interact. energy: -1.130 local terms energy: -509.371518 where: bonds (distance) C4'-P energy: -80.842 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -112.766 flat angles P-C4'-P energy: -70.599 tors. eta vs tors. theta energy: -166.254 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1738.209238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.209238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.578252 (E_RNA) where: Base-Base interactions energy: -1245.746 where: short stacking energy: -485.191 Base-Backbone interact. energy: -1.333 local terms energy: -492.499056 where: bonds (distance) C4'-P energy: -84.180 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -107.309 flat angles P-C4'-P energy: -69.406 tors. eta vs tors. theta energy: -154.269 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1695.049962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.049962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.527727 (E_RNA) where: Base-Base interactions energy: -1233.982 where: short stacking energy: -491.920 Base-Backbone interact. energy: -0.774 local terms energy: -461.772668 where: bonds (distance) C4'-P energy: -70.606 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -94.730 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -152.322 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1655.795363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.795363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.838377 (E_RNA) where: Base-Base interactions energy: -1200.279 where: short stacking energy: -464.498 Base-Backbone interact. energy: 1.021 local terms energy: -458.580210 where: bonds (distance) C4'-P energy: -84.562 bonds (distance) P-C4' energy: -81.372 flat angles C4'-P-C4' energy: -86.600 flat angles P-C4'-P energy: -60.182 tors. eta vs tors. theta energy: -145.864 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1630.596580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.596580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.258472 (E_RNA) where: Base-Base interactions energy: -1195.073 where: short stacking energy: -463.556 Base-Backbone interact. energy: -2.212 local terms energy: -434.973236 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -76.494 flat angles C4'-P-C4' energy: -89.589 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -143.576 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1954.674413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.674413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.665302 (E_RNA) where: Base-Base interactions energy: -1379.583 where: short stacking energy: -545.711 Base-Backbone interact. energy: -0.552 local terms energy: -575.530777 where: bonds (distance) C4'-P energy: -93.289 bonds (distance) P-C4' energy: -95.139 flat angles C4'-P-C4' energy: -123.946 flat angles P-C4'-P energy: -87.964 tors. eta vs tors. theta energy: -175.193 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1905.962409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.962409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.503742 (E_RNA) where: Base-Base interactions energy: -1341.580 where: short stacking energy: -557.190 Base-Backbone interact. energy: -0.509 local terms energy: -565.414902 where: bonds (distance) C4'-P energy: -96.676 bonds (distance) P-C4' energy: -104.672 flat angles C4'-P-C4' energy: -108.003 flat angles P-C4'-P energy: -83.724 tors. eta vs tors. theta energy: -172.339 Dist. restrs. and SS energy: 1.541 (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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1891.874451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.874451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.556239 (E_RNA) where: Base-Base interactions energy: -1347.514 where: short stacking energy: -556.017 Base-Backbone interact. energy: 0.152 local terms energy: -546.194351 where: bonds (distance) C4'-P energy: -99.092 bonds (distance) P-C4' energy: -93.011 flat angles C4'-P-C4' energy: -105.241 flat angles P-C4'-P energy: -82.342 tors. eta vs tors. theta energy: -166.508 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1825.436003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.436003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.618730 (E_RNA) where: Base-Base interactions energy: -1311.590 where: short stacking energy: -535.244 Base-Backbone interact. energy: -1.987 local terms energy: -513.041725 where: bonds (distance) C4'-P energy: -82.809 bonds (distance) P-C4' energy: -80.277 flat angles C4'-P-C4' energy: -104.966 flat angles P-C4'-P energy: -79.525 tors. eta vs tors. theta energy: -165.464 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1803.991394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.991394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.656968 (E_RNA) where: Base-Base interactions energy: -1284.702 where: short stacking energy: -512.303 Base-Backbone interact. energy: 0.052 local terms energy: -520.007596 where: bonds (distance) C4'-P energy: -92.389 bonds (distance) P-C4' energy: -90.029 flat angles C4'-P-C4' energy: -104.822 flat angles P-C4'-P energy: -66.179 tors. eta vs tors. theta energy: -166.589 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1757.621271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.621271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.858658 (E_RNA) where: Base-Base interactions energy: -1258.621 where: short stacking energy: -502.336 Base-Backbone interact. energy: 1.121 local terms energy: -501.359198 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -89.106 flat angles C4'-P-C4' energy: -104.408 flat angles P-C4'-P energy: -69.998 tors. eta vs tors. theta energy: -160.784 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1710.300255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.300255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.653737 (E_RNA) where: Base-Base interactions energy: -1263.751 where: short stacking energy: -507.071 Base-Backbone interact. energy: -0.449 local terms energy: -447.453967 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -86.798 flat angles P-C4'-P energy: -71.834 tors. eta vs tors. theta energy: -155.867 Dist. restrs. and SS energy: 1.353 (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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1692.104139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.104139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.300510 (E_RNA) where: Base-Base interactions energy: -1239.728 where: short stacking energy: -481.012 Base-Backbone interact. energy: 0.783 local terms energy: -455.355599 where: bonds (distance) C4'-P energy: -88.567 bonds (distance) P-C4' energy: -72.392 flat angles C4'-P-C4' energy: -99.224 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -143.862 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1656.590002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.590002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.630892 (E_RNA) where: Base-Base interactions energy: -1206.628 where: short stacking energy: -466.597 Base-Backbone interact. energy: -1.055 local terms energy: -450.948273 where: bonds (distance) C4'-P energy: -78.975 bonds (distance) P-C4' energy: -73.757 flat angles C4'-P-C4' energy: -87.190 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -152.913 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1613.297872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.297872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.744783 (E_RNA) where: Base-Base interactions energy: -1172.963 where: short stacking energy: -458.803 Base-Backbone interact. energy: -0.153 local terms energy: -441.628785 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -80.879 flat angles C4'-P-C4' energy: -91.465 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -146.052 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1965.987472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.987472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.996980 (E_RNA) where: Base-Base interactions energy: -1386.735 where: short stacking energy: -567.724 Base-Backbone interact. energy: 1.017 local terms energy: -581.279373 where: bonds (distance) C4'-P energy: -100.764 bonds (distance) P-C4' energy: -101.672 flat angles C4'-P-C4' energy: -114.165 flat angles P-C4'-P energy: -85.458 tors. eta vs tors. theta energy: -179.221 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1914.462067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.462067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.608434 (E_RNA) where: Base-Base interactions energy: -1364.004 where: short stacking energy: -563.848 Base-Backbone interact. energy: -1.606 local terms energy: -549.997956 where: bonds (distance) C4'-P energy: -93.055 bonds (distance) P-C4' energy: -86.374 flat angles C4'-P-C4' energy: -121.142 flat angles P-C4'-P energy: -80.662 tors. eta vs tors. theta energy: -168.766 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1895.976449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.976449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.448464 (E_RNA) where: Base-Base interactions energy: -1343.616 where: short stacking energy: -544.243 Base-Backbone interact. energy: -0.049 local terms energy: -553.783327 where: bonds (distance) C4'-P energy: -97.921 bonds (distance) P-C4' energy: -100.078 flat angles C4'-P-C4' energy: -110.573 flat angles P-C4'-P energy: -69.703 tors. eta vs tors. theta energy: -175.509 Dist. restrs. and SS energy: 1.472 (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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1818.541317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.541317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.185155 (E_RNA) where: Base-Base interactions energy: -1302.362 where: short stacking energy: -534.356 Base-Backbone interact. energy: -1.359 local terms energy: -516.464242 where: bonds (distance) C4'-P energy: -100.909 bonds (distance) P-C4' energy: -74.531 flat angles C4'-P-C4' energy: -104.363 flat angles P-C4'-P energy: -69.161 tors. eta vs tors. theta energy: -167.501 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1779.630132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.630132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.848727 (E_RNA) where: Base-Base interactions energy: -1284.507 where: short stacking energy: -519.187 Base-Backbone interact. energy: -0.788 local terms energy: -495.553928 where: bonds (distance) C4'-P energy: -83.190 bonds (distance) P-C4' energy: -79.332 flat angles C4'-P-C4' energy: -106.448 flat angles P-C4'-P energy: -67.432 tors. eta vs tors. theta energy: -159.152 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1779.996001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.996001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.181528 (E_RNA) where: Base-Base interactions energy: -1287.388 where: short stacking energy: -512.598 Base-Backbone interact. energy: -0.515 local terms energy: -493.278257 where: bonds (distance) C4'-P energy: -81.734 bonds (distance) P-C4' energy: -90.123 flat angles C4'-P-C4' energy: -99.358 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -152.835 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1728.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.219289 (E_RNA) where: Base-Base interactions energy: -1256.818 where: short stacking energy: -490.150 Base-Backbone interact. energy: -1.815 local terms energy: -471.587062 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -78.443 flat angles C4'-P-C4' energy: -102.370 flat angles P-C4'-P energy: -74.783 tors. eta vs tors. theta energy: -152.569 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1692.962038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.962038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.057346 (E_RNA) where: Base-Base interactions energy: -1239.088 where: short stacking energy: -482.740 Base-Backbone interact. energy: -0.542 local terms energy: -454.427828 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -79.389 flat angles C4'-P-C4' energy: -101.516 flat angles P-C4'-P energy: -66.226 tors. eta vs tors. theta energy: -145.887 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1663.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.423896 (E_RNA) where: Base-Base interactions energy: -1198.191 where: short stacking energy: -484.895 Base-Backbone interact. energy: -0.122 local terms energy: -467.111349 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -78.946 flat angles C4'-P-C4' energy: -97.424 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -158.361 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1605.778486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.778486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.151501 (E_RNA) where: Base-Base interactions energy: -1190.006 where: short stacking energy: -468.174 Base-Backbone interact. energy: 0.533 local terms energy: -419.677927 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -134.986 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1963.914490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.914490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.199753 (E_RNA) where: Base-Base interactions energy: -1392.294 where: short stacking energy: -564.850 Base-Backbone interact. energy: -0.010 local terms energy: -572.895322 where: bonds (distance) C4'-P energy: -107.016 bonds (distance) P-C4' energy: -93.597 flat angles C4'-P-C4' energy: -117.165 flat angles P-C4'-P energy: -83.005 tors. eta vs tors. theta energy: -172.112 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1927.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.772792 (E_RNA) where: Base-Base interactions energy: -1367.414 where: short stacking energy: -557.558 Base-Backbone interact. energy: -0.183 local terms energy: -560.175834 where: bonds (distance) C4'-P energy: -86.483 bonds (distance) P-C4' energy: -97.627 flat angles C4'-P-C4' energy: -119.922 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -174.486 Dist. restrs. and SS energy: 0.565 (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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1868.281984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.281984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.260987 (E_RNA) where: Base-Base interactions energy: -1335.722 where: short stacking energy: -538.249 Base-Backbone interact. energy: -0.701 local terms energy: -533.838038 where: bonds (distance) C4'-P energy: -88.968 bonds (distance) P-C4' energy: -95.421 flat angles C4'-P-C4' energy: -103.880 flat angles P-C4'-P energy: -75.713 tors. eta vs tors. theta energy: -169.856 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1846.419487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.419487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.884152 (E_RNA) where: Base-Base interactions energy: -1296.727 where: short stacking energy: -522.616 Base-Backbone interact. energy: 2.062 local terms energy: -554.219685 where: bonds (distance) C4'-P energy: -90.633 bonds (distance) P-C4' energy: -101.714 flat angles C4'-P-C4' energy: -114.642 flat angles P-C4'-P energy: -79.007 tors. eta vs tors. theta energy: -168.223 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: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1783.822007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.822007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.292442 (E_RNA) where: Base-Base interactions energy: -1265.604 where: short stacking energy: -510.493 Base-Backbone interact. energy: -2.213 local terms energy: -517.475210 where: bonds (distance) C4'-P energy: -82.313 bonds (distance) P-C4' energy: -99.508 flat angles C4'-P-C4' energy: -110.651 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -151.686 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1743.495152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.495152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.634614 (E_RNA) where: Base-Base interactions energy: -1259.222 where: short stacking energy: -496.880 Base-Backbone interact. energy: -1.269 local terms energy: -485.143070 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -91.703 flat angles C4'-P-C4' energy: -106.199 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -153.492 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1717.403409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.403409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.523652 (E_RNA) where: Base-Base interactions energy: -1243.006 where: short stacking energy: -481.078 Base-Backbone interact. energy: -0.149 local terms energy: -476.369210 where: bonds (distance) C4'-P energy: -81.847 bonds (distance) P-C4' energy: -73.528 flat angles C4'-P-C4' energy: -100.831 flat angles P-C4'-P energy: -71.175 tors. eta vs tors. theta energy: -148.988 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1695.515726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.515726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.001275 (E_RNA) where: Base-Base interactions energy: -1234.952 where: short stacking energy: -483.018 Base-Backbone interact. energy: -0.280 local terms energy: -461.768969 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -91.241 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -60.068 tors. eta vs tors. theta energy: -148.046 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1665.759914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.759914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.817190 (E_RNA) where: Base-Base interactions energy: -1206.337 where: short stacking energy: -485.865 Base-Backbone interact. energy: -0.323 local terms energy: -462.156602 where: bonds (distance) C4'-P energy: -77.958 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -99.942 flat angles P-C4'-P energy: -64.568 tors. eta vs tors. theta energy: -150.504 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1598.787555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.787555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.455695 (E_RNA) where: Base-Base interactions energy: -1177.109 where: short stacking energy: -450.441 Base-Backbone interact. energy: -0.430 local terms energy: -422.916391 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -72.092 flat angles C4'-P-C4' energy: -94.161 flat angles P-C4'-P energy: -64.406 tors. eta vs tors. theta energy: -143.117 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1936.336789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.336789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.789434 (E_RNA) where: Base-Base interactions energy: -1382.454 where: short stacking energy: -558.301 Base-Backbone interact. energy: -0.708 local terms energy: -553.627367 where: bonds (distance) C4'-P energy: -89.652 bonds (distance) P-C4' energy: -95.842 flat angles C4'-P-C4' energy: -112.192 flat angles P-C4'-P energy: -82.675 tors. eta vs tors. theta energy: -173.266 Dist. restrs. and SS energy: 0.453 (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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1956.892171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.892171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.861039 (E_RNA) where: Base-Base interactions energy: -1393.034 where: short stacking energy: -574.362 Base-Backbone interact. energy: -1.822 local terms energy: -563.005063 where: bonds (distance) C4'-P energy: -86.926 bonds (distance) P-C4' energy: -94.701 flat angles C4'-P-C4' energy: -117.348 flat angles P-C4'-P energy: -81.780 tors. eta vs tors. theta energy: -182.250 Dist. restrs. and SS energy: 0.969 (S_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: 422 Temperature: 1.000000 Total energy: -1888.379863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.379863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.294534 (E_RNA) where: Base-Base interactions energy: -1347.594 where: short stacking energy: -538.888 Base-Backbone interact. energy: 0.518 local terms energy: -543.218338 where: bonds (distance) C4'-P energy: -88.751 bonds (distance) P-C4' energy: -90.285 flat angles C4'-P-C4' energy: -111.885 flat angles P-C4'-P energy: -81.651 tors. eta vs tors. theta energy: -170.647 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1851.386714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.386714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.402052 (E_RNA) where: Base-Base interactions energy: -1293.827 where: short stacking energy: -537.102 Base-Backbone interact. energy: -1.016 local terms energy: -557.558422 where: bonds (distance) C4'-P energy: -96.890 bonds (distance) P-C4' energy: -93.496 flat angles C4'-P-C4' energy: -111.718 flat angles P-C4'-P energy: -86.415 tors. eta vs tors. theta energy: -169.039 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1777.255920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.255920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.943635 (E_RNA) where: Base-Base interactions energy: -1255.965 where: short stacking energy: -497.332 Base-Backbone interact. energy: -1.376 local terms energy: -521.602737 where: bonds (distance) C4'-P energy: -85.958 bonds (distance) P-C4' energy: -87.204 flat angles C4'-P-C4' energy: -114.638 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -159.889 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1751.486151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.486151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.879090 (E_RNA) where: Base-Base interactions energy: -1230.575 where: short stacking energy: -466.340 Base-Backbone interact. energy: -0.446 local terms energy: -522.857810 where: bonds (distance) C4'-P energy: -81.445 bonds (distance) P-C4' energy: -97.092 flat angles C4'-P-C4' energy: -107.461 flat angles P-C4'-P energy: -75.446 tors. eta vs tors. theta energy: -161.414 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1716.929638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.929638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.174686 (E_RNA) where: Base-Base interactions energy: -1242.104 where: short stacking energy: -490.578 Base-Backbone interact. energy: 1.682 local terms energy: -477.752787 where: bonds (distance) C4'-P energy: -87.673 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -103.264 flat angles P-C4'-P energy: -66.770 tors. eta vs tors. theta energy: -159.184 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1698.447361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.447361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.203483 (E_RNA) where: Base-Base interactions energy: -1238.361 where: short stacking energy: -482.058 Base-Backbone interact. energy: -0.280 local terms energy: -461.562473 where: bonds (distance) C4'-P energy: -82.393 bonds (distance) P-C4' energy: -84.554 flat angles C4'-P-C4' energy: -92.928 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -146.602 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1655.492871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.492871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.754882 (E_RNA) where: Base-Base interactions energy: -1188.263 where: short stacking energy: -447.147 Base-Backbone interact. energy: -0.691 local terms energy: -467.801121 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -90.327 flat angles C4'-P-C4' energy: -100.714 flat angles P-C4'-P energy: -66.823 tors. eta vs tors. theta energy: -150.105 Dist. restrs. and SS energy: 1.262 (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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1619.178770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.178770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.954516 (E_RNA) where: Base-Base interactions energy: -1195.129 where: short stacking energy: -469.247 Base-Backbone interact. energy: 0.819 local terms energy: -427.644852 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -98.527 flat angles P-C4'-P energy: -58.767 tors. eta vs tors. theta energy: -144.008 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1962.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.841147 (E_RNA) where: Base-Base interactions energy: -1396.342 where: short stacking energy: -570.570 Base-Backbone interact. energy: 0.964 local terms energy: -567.462677 where: bonds (distance) C4'-P energy: -96.657 bonds (distance) P-C4' energy: -93.208 flat angles C4'-P-C4' energy: -114.815 flat angles P-C4'-P energy: -88.384 tors. eta vs tors. theta energy: -174.399 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1918.036473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.036473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.592517 (E_RNA) where: Base-Base interactions energy: -1364.519 where: short stacking energy: -545.978 Base-Backbone interact. energy: 2.444 local terms energy: -557.517313 where: bonds (distance) C4'-P energy: -91.308 bonds (distance) P-C4' energy: -98.838 flat angles C4'-P-C4' energy: -111.059 flat angles P-C4'-P energy: -84.228 tors. eta vs tors. theta energy: -172.083 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1866.657092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.657092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.558806 (E_RNA) where: Base-Base interactions energy: -1343.164 where: short stacking energy: -543.640 Base-Backbone interact. energy: -1.220 local terms energy: -523.175054 where: bonds (distance) C4'-P energy: -87.285 bonds (distance) P-C4' energy: -81.812 flat angles C4'-P-C4' energy: -105.573 flat angles P-C4'-P energy: -81.674 tors. eta vs tors. theta energy: -166.831 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1833.264179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.264179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.522917 (E_RNA) where: Base-Base interactions energy: -1328.076 where: short stacking energy: -516.350 Base-Backbone interact. energy: -0.690 local terms energy: -505.756209 where: bonds (distance) C4'-P energy: -76.716 bonds (distance) P-C4' energy: -87.084 flat angles C4'-P-C4' energy: -114.025 flat angles P-C4'-P energy: -74.428 tors. eta vs tors. theta energy: -153.503 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1760.493516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.493516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.082402 (E_RNA) where: Base-Base interactions energy: -1257.764 where: short stacking energy: -492.048 Base-Backbone interact. energy: -1.880 local terms energy: -502.439233 where: bonds (distance) C4'-P energy: -81.266 bonds (distance) P-C4' energy: -91.803 flat angles C4'-P-C4' energy: -107.056 flat angles P-C4'-P energy: -69.783 tors. eta vs tors. theta energy: -152.531 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1753.171197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.171197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.998373 (E_RNA) where: Base-Base interactions energy: -1275.143 where: short stacking energy: -516.479 Base-Backbone interact. energy: -1.887 local terms energy: -477.968378 where: bonds (distance) C4'-P energy: -86.305 bonds (distance) P-C4' energy: -79.285 flat angles C4'-P-C4' energy: -94.270 flat angles P-C4'-P energy: -62.693 tors. eta vs tors. theta energy: -155.415 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1721.553501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.553501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.349860 (E_RNA) where: Base-Base interactions energy: -1236.301 where: short stacking energy: -494.751 Base-Backbone interact. energy: -1.183 local terms energy: -485.865312 where: bonds (distance) C4'-P energy: -73.116 bonds (distance) P-C4' energy: -84.479 flat angles C4'-P-C4' energy: -95.072 flat angles P-C4'-P energy: -77.159 tors. eta vs tors. theta energy: -156.040 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1695.995000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.995000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.316613 (E_RNA) where: Base-Base interactions energy: -1234.006 where: short stacking energy: -499.577 Base-Backbone interact. energy: 2.056 local terms energy: -466.367127 where: bonds (distance) C4'-P energy: -72.078 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -94.997 flat angles P-C4'-P energy: -75.388 tors. eta vs tors. theta energy: -151.363 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1691.901993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.901993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.667296 (E_RNA) where: Base-Base interactions energy: -1226.726 where: short stacking energy: -496.010 Base-Backbone interact. energy: 0.650 local terms energy: -467.591502 where: bonds (distance) C4'-P energy: -81.493 bonds (distance) P-C4' energy: -81.668 flat angles C4'-P-C4' energy: -93.342 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -147.317 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1626.651187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.651187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.142721 (E_RNA) where: Base-Base interactions energy: -1187.891 where: short stacking energy: -476.081 Base-Backbone interact. energy: 5.829 local terms energy: -447.080595 where: bonds (distance) C4'-P energy: -66.267 bonds (distance) P-C4' energy: -80.857 flat angles C4'-P-C4' energy: -100.858 flat angles P-C4'-P energy: -63.457 tors. eta vs tors. theta energy: -135.643 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1960.752311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.752311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.575855 (E_RNA) where: Base-Base interactions energy: -1398.202 where: short stacking energy: -564.658 Base-Backbone interact. energy: 1.155 local terms energy: -564.528469 where: bonds (distance) C4'-P energy: -93.089 bonds (distance) P-C4' energy: -99.103 flat angles C4'-P-C4' energy: -121.384 flat angles P-C4'-P energy: -79.164 tors. eta vs tors. theta energy: -171.789 Dist. restrs. and SS energy: 0.824 (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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1905.903264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.903264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.801266 (E_RNA) where: Base-Base interactions energy: -1364.543 where: short stacking energy: -565.455 Base-Backbone interact. energy: -1.100 local terms energy: -541.157440 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -97.832 flat angles C4'-P-C4' energy: -117.417 flat angles P-C4'-P energy: -78.208 tors. eta vs tors. theta energy: -176.973 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1871.200989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.200989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.518940 (E_RNA) where: Base-Base interactions energy: -1310.188 where: short stacking energy: -530.472 Base-Backbone interact. energy: -0.534 local terms energy: -561.797281 where: bonds (distance) C4'-P energy: -98.188 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -115.520 flat angles P-C4'-P energy: -79.829 tors. eta vs tors. theta energy: -164.677 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1863.555722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.555722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.839993 (E_RNA) where: Base-Base interactions energy: -1330.503 where: short stacking energy: -535.667 Base-Backbone interact. energy: 0.636 local terms energy: -534.973730 where: bonds (distance) C4'-P energy: -101.388 bonds (distance) P-C4' energy: -89.299 flat angles C4'-P-C4' energy: -104.616 flat angles P-C4'-P energy: -76.597 tors. eta vs tors. theta energy: -163.073 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1792.459593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.459593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.319960 (E_RNA) where: Base-Base interactions energy: -1280.288 where: short stacking energy: -508.603 Base-Backbone interact. energy: -0.393 local terms energy: -513.638821 where: bonds (distance) C4'-P energy: -86.435 bonds (distance) P-C4' energy: -96.204 flat angles C4'-P-C4' energy: -105.617 flat angles P-C4'-P energy: -71.028 tors. eta vs tors. theta energy: -154.355 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1730.682416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.682416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.282785 (E_RNA) where: Base-Base interactions energy: -1251.783 where: short stacking energy: -502.378 Base-Backbone interact. energy: -2.157 local terms energy: -478.342541 where: bonds (distance) C4'-P energy: -90.731 bonds (distance) P-C4' energy: -69.853 flat angles C4'-P-C4' energy: -106.978 flat angles P-C4'-P energy: -68.958 tors. eta vs tors. theta energy: -141.823 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1727.932910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.932910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.927350 (E_RNA) where: Base-Base interactions energy: -1226.205 where: short stacking energy: -484.253 Base-Backbone interact. energy: -0.493 local terms energy: -503.229588 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -86.390 flat angles C4'-P-C4' energy: -98.793 flat angles P-C4'-P energy: -76.141 tors. eta vs tors. theta energy: -156.434 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1685.566128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.566128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.534766 (E_RNA) where: Base-Base interactions energy: -1216.386 where: short stacking energy: -471.736 Base-Backbone interact. energy: -0.831 local terms energy: -469.318432 where: bonds (distance) C4'-P energy: -84.532 bonds (distance) P-C4' energy: -84.100 flat angles C4'-P-C4' energy: -88.164 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -148.906 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1656.266444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.266444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.947765 (E_RNA) where: Base-Base interactions energy: -1213.778 where: short stacking energy: -476.185 Base-Backbone interact. energy: -0.405 local terms energy: -444.764163 where: bonds (distance) C4'-P energy: -80.230 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -87.486 flat angles P-C4'-P energy: -63.363 tors. eta vs tors. theta energy: -149.921 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1650.549709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.549709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.861280 (E_RNA) where: Base-Base interactions energy: -1191.198 where: short stacking energy: -470.195 Base-Backbone interact. energy: 0.547 local terms energy: -462.211063 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -80.814 flat angles C4'-P-C4' energy: -97.851 flat angles P-C4'-P energy: -63.337 tors. eta vs tors. theta energy: -154.885 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1943.841392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.841392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.764983 (E_RNA) where: Base-Base interactions energy: -1368.409 where: short stacking energy: -561.273 Base-Backbone interact. energy: -1.949 local terms energy: -575.407176 where: bonds (distance) C4'-P energy: -108.510 bonds (distance) P-C4' energy: -99.628 flat angles C4'-P-C4' energy: -111.199 flat angles P-C4'-P energy: -80.717 tors. eta vs tors. theta energy: -175.354 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1942.488858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.488858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.152375 (E_RNA) where: Base-Base interactions energy: -1379.463 where: short stacking energy: -566.679 Base-Backbone interact. energy: -0.775 local terms energy: -562.913567 where: bonds (distance) C4'-P energy: -93.751 bonds (distance) P-C4' energy: -97.992 flat angles C4'-P-C4' energy: -114.043 flat angles P-C4'-P energy: -82.166 tors. eta vs tors. theta energy: -174.961 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1866.181732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.181732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.409520 (E_RNA) where: Base-Base interactions energy: -1335.619 where: short stacking energy: -543.737 Base-Backbone interact. energy: 1.052 local terms energy: -532.841855 where: bonds (distance) C4'-P energy: -92.160 bonds (distance) P-C4' energy: -86.902 flat angles C4'-P-C4' energy: -109.012 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -167.861 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1827.946129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.946129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.083710 (E_RNA) where: Base-Base interactions energy: -1309.391 where: short stacking energy: -533.523 Base-Backbone interact. energy: 1.858 local terms energy: -521.550657 where: bonds (distance) C4'-P energy: -91.309 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -115.255 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -164.043 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1800.668232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.668232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.784802 (E_RNA) where: Base-Base interactions energy: -1303.904 where: short stacking energy: -510.694 Base-Backbone interact. energy: 0.941 local terms energy: -498.821840 where: bonds (distance) C4'-P energy: -85.944 bonds (distance) P-C4' energy: -87.831 flat angles C4'-P-C4' energy: -108.090 flat angles P-C4'-P energy: -69.713 tors. eta vs tors. theta energy: -147.244 Dist. restrs. and SS energy: 1.117 (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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1740.527497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.527497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.495581 (E_RNA) where: Base-Base interactions energy: -1266.622 where: short stacking energy: -508.461 Base-Backbone interact. energy: -0.125 local terms energy: -475.748486 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -91.229 flat angles C4'-P-C4' energy: -109.530 flat angles P-C4'-P energy: -72.698 tors. eta vs tors. theta energy: -147.824 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1724.453828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.453828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.669149 (E_RNA) where: Base-Base interactions energy: -1241.117 where: short stacking energy: -486.577 Base-Backbone interact. energy: 0.795 local terms energy: -485.347433 where: bonds (distance) C4'-P energy: -75.946 bonds (distance) P-C4' energy: -90.773 flat angles C4'-P-C4' energy: -98.086 flat angles P-C4'-P energy: -70.939 tors. eta vs tors. theta energy: -149.603 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1689.844210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.844210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.191637 (E_RNA) where: Base-Base interactions energy: -1207.338 where: short stacking energy: -467.017 Base-Backbone interact. energy: -0.542 local terms energy: -483.311398 where: bonds (distance) C4'-P energy: -85.204 bonds (distance) P-C4' energy: -80.985 flat angles C4'-P-C4' energy: -104.660 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -146.912 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1647.772969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.772969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.271276 (E_RNA) where: Base-Base interactions energy: -1198.609 where: short stacking energy: -473.156 Base-Backbone interact. energy: 1.689 local terms energy: -453.351698 where: bonds (distance) C4'-P energy: -69.443 bonds (distance) P-C4' energy: -81.176 flat angles C4'-P-C4' energy: -94.187 flat angles P-C4'-P energy: -70.134 tors. eta vs tors. theta energy: -138.411 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1663.444649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.444649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.618327 (E_RNA) where: Base-Base interactions energy: -1192.696 where: short stacking energy: -465.052 Base-Backbone interact. energy: -0.499 local terms energy: -471.423624 where: bonds (distance) C4'-P energy: -83.420 bonds (distance) P-C4' energy: -81.012 flat angles C4'-P-C4' energy: -89.518 flat angles P-C4'-P energy: -66.883 tors. eta vs tors. theta energy: -150.591 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1971.376823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.376823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.428989 (E_RNA) where: Base-Base interactions energy: -1400.786 where: short stacking energy: -573.652 Base-Backbone interact. energy: -0.073 local terms energy: -571.569876 where: bonds (distance) C4'-P energy: -106.778 bonds (distance) P-C4' energy: -92.947 flat angles C4'-P-C4' energy: -110.590 flat angles P-C4'-P energy: -81.688 tors. eta vs tors. theta energy: -179.567 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1924.972696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.972696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.572035 (E_RNA) where: Base-Base interactions energy: -1364.070 where: short stacking energy: -550.815 Base-Backbone interact. energy: -1.358 local terms energy: -561.143996 where: bonds (distance) C4'-P energy: -99.707 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -110.615 flat angles P-C4'-P energy: -82.564 tors. eta vs tors. theta energy: -172.024 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1866.353187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.353187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.903596 (E_RNA) where: Base-Base interactions energy: -1337.416 where: short stacking energy: -538.094 Base-Backbone interact. energy: -0.137 local terms energy: -529.350561 where: bonds (distance) C4'-P energy: -79.048 bonds (distance) P-C4' energy: -92.857 flat angles C4'-P-C4' energy: -108.358 flat angles P-C4'-P energy: -81.765 tors. eta vs tors. theta energy: -167.323 Dist. restrs. and SS energy: 0.550 (S_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: 426 Temperature: 1.050000 Total energy: -1840.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.048840 (E_RNA) where: Base-Base interactions energy: -1311.541 where: short stacking energy: -534.128 Base-Backbone interact. energy: -0.683 local terms energy: -529.824269 where: bonds (distance) C4'-P energy: -94.765 bonds (distance) P-C4' energy: -91.836 flat angles C4'-P-C4' energy: -109.284 flat angles P-C4'-P energy: -63.701 tors. eta vs tors. theta energy: -170.238 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1795.044648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.044648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.454757 (E_RNA) where: Base-Base interactions energy: -1283.733 where: short stacking energy: -518.369 Base-Backbone interact. energy: 1.908 local terms energy: -514.629645 where: bonds (distance) C4'-P energy: -84.473 bonds (distance) P-C4' energy: -88.708 flat angles C4'-P-C4' energy: -109.808 flat angles P-C4'-P energy: -71.138 tors. eta vs tors. theta energy: -160.503 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1760.518784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.518784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.541460 (E_RNA) where: Base-Base interactions energy: -1248.414 where: short stacking energy: -487.694 Base-Backbone interact. energy: -1.368 local terms energy: -512.760106 where: bonds (distance) C4'-P energy: -92.923 bonds (distance) P-C4' energy: -75.960 flat angles C4'-P-C4' energy: -105.159 flat angles P-C4'-P energy: -77.163 tors. eta vs tors. theta energy: -161.555 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1718.409764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.409764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.572270 (E_RNA) where: Base-Base interactions energy: -1233.607 where: short stacking energy: -485.719 Base-Backbone interact. energy: -0.384 local terms energy: -486.581021 where: bonds (distance) C4'-P energy: -83.420 bonds (distance) P-C4' energy: -86.285 flat angles C4'-P-C4' energy: -100.336 flat angles P-C4'-P energy: -65.596 tors. eta vs tors. theta energy: -150.944 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1692.532630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.532630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.861173 (E_RNA) where: Base-Base interactions energy: -1214.219 where: short stacking energy: -481.378 Base-Backbone interact. energy: 1.147 local terms energy: -481.788595 where: bonds (distance) C4'-P energy: -87.128 bonds (distance) P-C4' energy: -84.120 flat angles C4'-P-C4' energy: -91.746 flat angles P-C4'-P energy: -71.478 tors. eta vs tors. theta energy: -147.318 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1639.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.042597 (E_RNA) where: Base-Base interactions energy: -1153.781 where: short stacking energy: -461.792 Base-Backbone interact. energy: -0.860 local terms energy: -489.401955 where: bonds (distance) C4'-P energy: -85.637 bonds (distance) P-C4' energy: -86.218 flat angles C4'-P-C4' energy: -102.013 flat angles P-C4'-P energy: -61.588 tors. eta vs tors. theta energy: -153.946 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1648.431678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.431678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.092855 (E_RNA) where: Base-Base interactions energy: -1186.192 where: short stacking energy: -470.942 Base-Backbone interact. energy: -0.728 local terms energy: -464.173206 where: bonds (distance) C4'-P energy: -85.881 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -97.195 flat angles P-C4'-P energy: -57.640 tors. eta vs tors. theta energy: -150.330 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1947.615816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.615816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.837156 (E_RNA) where: Base-Base interactions energy: -1390.488 where: short stacking energy: -573.552 Base-Backbone interact. energy: -0.371 local terms energy: -557.978652 where: bonds (distance) C4'-P energy: -86.475 bonds (distance) P-C4' energy: -89.800 flat angles C4'-P-C4' energy: -120.070 flat angles P-C4'-P energy: -86.377 tors. eta vs tors. theta energy: -175.257 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1903.162725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.162725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.944078 (E_RNA) where: Base-Base interactions energy: -1358.724 where: short stacking energy: -563.509 Base-Backbone interact. energy: 0.384 local terms energy: -545.604200 where: bonds (distance) C4'-P energy: -92.621 bonds (distance) P-C4' energy: -104.337 flat angles C4'-P-C4' energy: -109.307 flat angles P-C4'-P energy: -69.978 tors. eta vs tors. theta energy: -169.361 Dist. restrs. and SS energy: 0.781 (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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1860.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.054697 (E_RNA) where: Base-Base interactions energy: -1339.560 where: short stacking energy: -547.815 Base-Backbone interact. energy: -1.125 local terms energy: -521.370286 where: bonds (distance) C4'-P energy: -85.673 bonds (distance) P-C4' energy: -89.790 flat angles C4'-P-C4' energy: -112.647 flat angles P-C4'-P energy: -69.916 tors. eta vs tors. theta energy: -163.343 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1853.292955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.292955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.742481 (E_RNA) where: Base-Base interactions energy: -1323.318 where: short stacking energy: -541.872 Base-Backbone interact. energy: -1.441 local terms energy: -529.982723 where: bonds (distance) C4'-P energy: -82.770 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -115.669 flat angles P-C4'-P energy: -83.728 tors. eta vs tors. theta energy: -170.277 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: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1778.202418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.202418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.590101 (E_RNA) where: Base-Base interactions energy: -1253.910 where: short stacking energy: -494.016 Base-Backbone interact. energy: -0.412 local terms energy: -525.268325 where: bonds (distance) C4'-P energy: -99.258 bonds (distance) P-C4' energy: -86.183 flat angles C4'-P-C4' energy: -109.067 flat angles P-C4'-P energy: -77.677 tors. eta vs tors. theta energy: -153.083 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1740.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.948776 (E_RNA) where: Base-Base interactions energy: -1258.851 where: short stacking energy: -502.639 Base-Backbone interact. energy: -1.349 local terms energy: -481.748404 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -84.755 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -153.961 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1733.159546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.159546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.415391 (E_RNA) where: Base-Base interactions energy: -1252.566 where: short stacking energy: -501.114 Base-Backbone interact. energy: 3.325 local terms energy: -485.174101 where: bonds (distance) C4'-P energy: -72.601 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -98.866 flat angles P-C4'-P energy: -79.748 tors. eta vs tors. theta energy: -154.666 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1682.933176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.933176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.886062 (E_RNA) where: Base-Base interactions energy: -1230.775 where: short stacking energy: -484.278 Base-Backbone interact. energy: -0.142 local terms energy: -453.968667 where: bonds (distance) C4'-P energy: -85.110 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -89.991 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -148.697 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1659.228981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.228981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.094461 (E_RNA) where: Base-Base interactions energy: -1205.790 where: short stacking energy: -462.934 Base-Backbone interact. energy: -1.038 local terms energy: -454.266793 where: bonds (distance) C4'-P energy: -72.137 bonds (distance) P-C4' energy: -77.850 flat angles C4'-P-C4' energy: -90.298 flat angles P-C4'-P energy: -68.804 tors. eta vs tors. theta energy: -145.178 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1640.639952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.639952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.526205 (E_RNA) where: Base-Base interactions energy: -1177.607 where: short stacking energy: -457.824 Base-Backbone interact. energy: 2.438 local terms energy: -467.356226 where: bonds (distance) C4'-P energy: -82.021 bonds (distance) P-C4' energy: -74.011 flat angles C4'-P-C4' energy: -99.617 flat angles P-C4'-P energy: -61.143 tors. eta vs tors. theta energy: -150.564 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1955.098562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.098562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.262246 (E_RNA) where: Base-Base interactions energy: -1384.352 where: short stacking energy: -580.321 Base-Backbone interact. energy: -0.274 local terms energy: -571.635398 where: bonds (distance) C4'-P energy: -94.298 bonds (distance) P-C4' energy: -94.193 flat angles C4'-P-C4' energy: -117.306 flat angles P-C4'-P energy: -84.089 tors. eta vs tors. theta energy: -181.749 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1900.076418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.076418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.708161 (E_RNA) where: Base-Base interactions energy: -1359.934 where: short stacking energy: -561.777 Base-Backbone interact. energy: 0.505 local terms energy: -542.278978 where: bonds (distance) C4'-P energy: -91.066 bonds (distance) P-C4' energy: -93.203 flat angles C4'-P-C4' energy: -114.686 flat angles P-C4'-P energy: -67.476 tors. eta vs tors. theta energy: -175.848 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1844.582052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.582052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.691965 (E_RNA) where: Base-Base interactions energy: -1309.122 where: short stacking energy: -532.961 Base-Backbone interact. energy: 0.741 local terms energy: -537.310640 where: bonds (distance) C4'-P energy: -94.073 bonds (distance) P-C4' energy: -85.502 flat angles C4'-P-C4' energy: -112.338 flat angles P-C4'-P energy: -79.005 tors. eta vs tors. theta energy: -166.393 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1837.874389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.874389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.303220 (E_RNA) where: Base-Base interactions energy: -1330.291 where: short stacking energy: -537.578 Base-Backbone interact. energy: -0.526 local terms energy: -508.486387 where: bonds (distance) C4'-P energy: -76.953 bonds (distance) P-C4' energy: -90.209 flat angles C4'-P-C4' energy: -108.097 flat angles P-C4'-P energy: -66.550 tors. eta vs tors. theta energy: -166.677 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1792.730993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.730993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.669275 (E_RNA) where: Base-Base interactions energy: -1283.956 where: short stacking energy: -515.563 Base-Backbone interact. energy: 2.281 local terms energy: -511.994050 where: bonds (distance) C4'-P energy: -88.638 bonds (distance) P-C4' energy: -86.239 flat angles C4'-P-C4' energy: -100.897 flat angles P-C4'-P energy: -76.382 tors. eta vs tors. theta energy: -159.838 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1771.545168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.545168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.725774 (E_RNA) where: Base-Base interactions energy: -1266.748 where: short stacking energy: -502.718 Base-Backbone interact. energy: -1.548 local terms energy: -505.429621 where: bonds (distance) C4'-P energy: -73.584 bonds (distance) P-C4' energy: -91.153 flat angles C4'-P-C4' energy: -110.174 flat angles P-C4'-P energy: -75.948 tors. eta vs tors. theta energy: -154.571 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1757.358139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.358139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.127158 (E_RNA) where: Base-Base interactions energy: -1259.245 where: short stacking energy: -513.370 Base-Backbone interact. energy: 1.419 local terms energy: -501.301322 where: bonds (distance) C4'-P energy: -76.191 bonds (distance) P-C4' energy: -81.421 flat angles C4'-P-C4' energy: -100.765 flat angles P-C4'-P energy: -77.130 tors. eta vs tors. theta energy: -165.794 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1660.341086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.341086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.999185 (E_RNA) where: Base-Base interactions energy: -1199.131 where: short stacking energy: -459.116 Base-Backbone interact. energy: -0.470 local terms energy: -462.397834 where: bonds (distance) C4'-P energy: -89.316 bonds (distance) P-C4' energy: -82.094 flat angles C4'-P-C4' energy: -81.027 flat angles P-C4'-P energy: -64.061 tors. eta vs tors. theta energy: -145.898 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1660.933256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.933256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.966289 (E_RNA) where: Base-Base interactions energy: -1199.181 where: short stacking energy: -484.225 Base-Backbone interact. energy: -0.888 local terms energy: -465.897060 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -95.732 flat angles P-C4'-P energy: -68.666 tors. eta vs tors. theta energy: -154.526 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1641.626644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.626644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.715208 (E_RNA) where: Base-Base interactions energy: -1181.365 where: short stacking energy: -459.553 Base-Backbone interact. energy: -0.330 local terms energy: -462.020947 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -81.912 flat angles C4'-P-C4' energy: -100.935 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -147.134 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1948.015339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.015339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.814004 (E_RNA) where: Base-Base interactions energy: -1376.332 where: short stacking energy: -569.035 Base-Backbone interact. energy: -0.166 local terms energy: -573.316096 where: bonds (distance) C4'-P energy: -100.885 bonds (distance) P-C4' energy: -94.296 flat angles C4'-P-C4' energy: -117.888 flat angles P-C4'-P energy: -85.773 tors. eta vs tors. theta energy: -174.475 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1920.927852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.927852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.610956 (E_RNA) where: Base-Base interactions energy: -1379.793 where: short stacking energy: -548.653 Base-Backbone interact. energy: -0.805 local terms energy: -541.012416 where: bonds (distance) C4'-P energy: -85.276 bonds (distance) P-C4' energy: -92.390 flat angles C4'-P-C4' energy: -114.594 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -166.795 Dist. restrs. and SS energy: 0.683 (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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1882.325901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.325901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.020899 (E_RNA) where: Base-Base interactions energy: -1351.616 where: short stacking energy: -539.928 Base-Backbone interact. energy: -1.219 local terms energy: -530.186146 where: bonds (distance) C4'-P energy: -95.343 bonds (distance) P-C4' energy: -81.093 flat angles C4'-P-C4' energy: -107.611 flat angles P-C4'-P energy: -77.408 tors. eta vs tors. theta energy: -168.731 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1842.507562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.507562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.136386 (E_RNA) where: Base-Base interactions energy: -1305.833 where: short stacking energy: -529.843 Base-Backbone interact. energy: 0.154 local terms energy: -538.457579 where: bonds (distance) C4'-P energy: -84.819 bonds (distance) P-C4' energy: -94.815 flat angles C4'-P-C4' energy: -107.882 flat angles P-C4'-P energy: -87.691 tors. eta vs tors. theta energy: -163.251 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1779.906603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.906603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.275410 (E_RNA) where: Base-Base interactions energy: -1264.612 where: short stacking energy: -518.017 Base-Backbone interact. energy: -0.342 local terms energy: -516.321426 where: bonds (distance) C4'-P energy: -89.729 bonds (distance) P-C4' energy: -92.862 flat angles C4'-P-C4' energy: -107.551 flat angles P-C4'-P energy: -73.325 tors. eta vs tors. theta energy: -152.854 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1720.701859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.701859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.174075 (E_RNA) where: Base-Base interactions energy: -1248.253 where: short stacking energy: -490.224 Base-Backbone interact. energy: -1.695 local terms energy: -472.226215 where: bonds (distance) C4'-P energy: -89.709 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -100.180 flat angles P-C4'-P energy: -64.490 tors. eta vs tors. theta energy: -146.457 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1739.174877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.174877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.004225 (E_RNA) where: Base-Base interactions energy: -1256.570 where: short stacking energy: -500.082 Base-Backbone interact. energy: -1.669 local terms energy: -482.766129 where: bonds (distance) C4'-P energy: -77.358 bonds (distance) P-C4' energy: -86.459 flat angles C4'-P-C4' energy: -96.043 flat angles P-C4'-P energy: -68.962 tors. eta vs tors. theta energy: -153.944 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1730.823225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.823225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.896324 (E_RNA) where: Base-Base interactions energy: -1241.260 where: short stacking energy: -486.887 Base-Backbone interact. energy: -0.904 local terms energy: -490.731962 where: bonds (distance) C4'-P energy: -68.858 bonds (distance) P-C4' energy: -88.983 flat angles C4'-P-C4' energy: -104.441 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -156.656 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1643.335972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.335972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.539125 (E_RNA) where: Base-Base interactions energy: -1194.288 where: short stacking energy: -456.583 Base-Backbone interact. energy: -0.476 local terms energy: -450.775154 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -87.889 flat angles C4'-P-C4' energy: -96.498 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -141.943 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1646.221095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.221095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.671355 (E_RNA) where: Base-Base interactions energy: -1191.432 where: short stacking energy: -457.185 Base-Backbone interact. energy: 0.119 local terms energy: -457.358618 where: bonds (distance) C4'-P energy: -73.736 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -102.332 flat angles P-C4'-P energy: -71.630 tors. eta vs tors. theta energy: -139.079 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1947.143110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.143110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.186425 (E_RNA) where: Base-Base interactions energy: -1389.996 where: short stacking energy: -560.464 Base-Backbone interact. energy: -0.937 local terms energy: -557.253372 where: bonds (distance) C4'-P energy: -90.677 bonds (distance) P-C4' energy: -95.998 flat angles C4'-P-C4' energy: -106.266 flat angles P-C4'-P energy: -86.629 tors. eta vs tors. theta energy: -177.683 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1904.974626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.974626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.009581 (E_RNA) where: Base-Base interactions energy: -1355.961 where: short stacking energy: -550.096 Base-Backbone interact. energy: -0.718 local terms energy: -549.330258 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -94.275 flat angles C4'-P-C4' energy: -108.484 flat angles P-C4'-P energy: -82.106 tors. eta vs tors. theta energy: -170.570 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1876.586097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.586097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.052515 (E_RNA) where: Base-Base interactions energy: -1339.939 where: short stacking energy: -542.248 Base-Backbone interact. energy: -0.874 local terms energy: -537.239727 where: bonds (distance) C4'-P energy: -87.632 bonds (distance) P-C4' energy: -94.157 flat angles C4'-P-C4' energy: -107.718 flat angles P-C4'-P energy: -79.581 tors. eta vs tors. theta energy: -168.151 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1831.053732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.053732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.236819 (E_RNA) where: Base-Base interactions energy: -1308.327 where: short stacking energy: -520.100 Base-Backbone interact. energy: -0.902 local terms energy: -523.007785 where: bonds (distance) C4'-P energy: -83.314 bonds (distance) P-C4' energy: -83.475 flat angles C4'-P-C4' energy: -113.091 flat angles P-C4'-P energy: -83.455 tors. eta vs tors. theta energy: -159.673 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1797.365194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.365194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.719387 (E_RNA) where: Base-Base interactions energy: -1281.368 where: short stacking energy: -527.529 Base-Backbone interact. energy: -1.256 local terms energy: -517.095501 where: bonds (distance) C4'-P energy: -82.905 bonds (distance) P-C4' energy: -90.148 flat angles C4'-P-C4' energy: -112.745 flat angles P-C4'-P energy: -74.129 tors. eta vs tors. theta energy: -157.168 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1742.800828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.800828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.515503 (E_RNA) where: Base-Base interactions energy: -1230.842 where: short stacking energy: -498.155 Base-Backbone interact. energy: 0.143 local terms energy: -513.816775 where: bonds (distance) C4'-P energy: -87.982 bonds (distance) P-C4' energy: -94.358 flat angles C4'-P-C4' energy: -95.512 flat angles P-C4'-P energy: -73.416 tors. eta vs tors. theta energy: -162.549 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1762.647565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.647565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.703151 (E_RNA) where: Base-Base interactions energy: -1258.457 where: short stacking energy: -496.477 Base-Backbone interact. energy: -0.410 local terms energy: -504.836283 where: bonds (distance) C4'-P energy: -92.206 bonds (distance) P-C4' energy: -77.771 flat angles C4'-P-C4' energy: -110.110 flat angles P-C4'-P energy: -73.746 tors. eta vs tors. theta energy: -151.003 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1692.932124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.932124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.504553 (E_RNA) where: Base-Base interactions energy: -1212.968 where: short stacking energy: -481.710 Base-Backbone interact. energy: 0.115 local terms energy: -482.651350 where: bonds (distance) C4'-P energy: -92.379 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -95.267 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -154.346 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1646.521121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.521121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.390050 (E_RNA) where: Base-Base interactions energy: -1185.489 where: short stacking energy: -458.758 Base-Backbone interact. energy: -0.371 local terms energy: -462.529938 where: bonds (distance) C4'-P energy: -79.762 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -96.561 flat angles P-C4'-P energy: -73.821 tors. eta vs tors. theta energy: -146.092 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1621.387459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.387459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.736447 (E_RNA) where: Base-Base interactions energy: -1173.387 where: short stacking energy: -452.452 Base-Backbone interact. energy: 0.199 local terms energy: -449.548919 where: bonds (distance) C4'-P energy: -91.084 bonds (distance) P-C4' energy: -72.339 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -72.282 tors. eta vs tors. theta energy: -131.834 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1951.781485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.781485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.503297 (E_RNA) where: Base-Base interactions energy: -1394.913 where: short stacking energy: -563.563 Base-Backbone interact. energy: 0.029 local terms energy: -557.618962 where: bonds (distance) C4'-P energy: -91.799 bonds (distance) P-C4' energy: -91.774 flat angles C4'-P-C4' energy: -112.888 flat angles P-C4'-P energy: -84.227 tors. eta vs tors. theta energy: -176.931 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1907.558200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.558200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.950653 (E_RNA) where: Base-Base interactions energy: -1340.031 where: short stacking energy: -548.762 Base-Backbone interact. energy: -1.110 local terms energy: -567.809893 where: bonds (distance) C4'-P energy: -99.324 bonds (distance) P-C4' energy: -101.776 flat angles C4'-P-C4' energy: -111.344 flat angles P-C4'-P energy: -88.160 tors. eta vs tors. theta energy: -167.206 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1877.689848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.689848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.871975 (E_RNA) where: Base-Base interactions energy: -1342.114 where: short stacking energy: -551.003 Base-Backbone interact. energy: -1.396 local terms energy: -535.361655 where: bonds (distance) C4'-P energy: -76.610 bonds (distance) P-C4' energy: -96.606 flat angles C4'-P-C4' energy: -108.725 flat angles P-C4'-P energy: -81.720 tors. eta vs tors. theta energy: -171.700 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1833.826673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.826673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.150435 (E_RNA) where: Base-Base interactions energy: -1298.616 where: short stacking energy: -518.708 Base-Backbone interact. energy: -0.511 local terms energy: -536.023048 where: bonds (distance) C4'-P energy: -87.437 bonds (distance) P-C4' energy: -96.588 flat angles C4'-P-C4' energy: -110.599 flat angles P-C4'-P energy: -76.733 tors. eta vs tors. theta energy: -164.666 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1794.155601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.155601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.108233 (E_RNA) where: Base-Base interactions energy: -1282.455 where: short stacking energy: -507.237 Base-Backbone interact. energy: -0.353 local terms energy: -512.300010 where: bonds (distance) C4'-P energy: -85.498 bonds (distance) P-C4' energy: -99.792 flat angles C4'-P-C4' energy: -103.083 flat angles P-C4'-P energy: -75.473 tors. eta vs tors. theta energy: -148.455 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1751.532045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.532045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.447577 (E_RNA) where: Base-Base interactions energy: -1253.147 where: short stacking energy: -499.046 Base-Backbone interact. energy: -1.065 local terms energy: -499.234864 where: bonds (distance) C4'-P energy: -79.161 bonds (distance) P-C4' energy: -97.115 flat angles C4'-P-C4' energy: -101.164 flat angles P-C4'-P energy: -70.511 tors. eta vs tors. theta energy: -151.285 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1740.663481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.663481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.754598 (E_RNA) where: Base-Base interactions energy: -1254.183 where: short stacking energy: -499.511 Base-Backbone interact. energy: 0.257 local terms energy: -488.828343 where: bonds (distance) C4'-P energy: -76.918 bonds (distance) P-C4' energy: -88.629 flat angles C4'-P-C4' energy: -109.019 flat angles P-C4'-P energy: -63.312 tors. eta vs tors. theta energy: -150.950 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1698.125339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.125339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.022321 (E_RNA) where: Base-Base interactions energy: -1220.334 where: short stacking energy: -481.502 Base-Backbone interact. energy: 3.497 local terms energy: -483.185299 where: bonds (distance) C4'-P energy: -79.357 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -106.309 flat angles P-C4'-P energy: -69.633 tors. eta vs tors. theta energy: -149.473 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1656.972038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.972038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.637391 (E_RNA) where: Base-Base interactions energy: -1209.882 where: short stacking energy: -468.945 Base-Backbone interact. energy: -0.931 local terms energy: -448.824404 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -85.694 flat angles C4'-P-C4' energy: -96.361 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -147.694 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1624.765815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.765815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.979845 (E_RNA) where: Base-Base interactions energy: -1200.377 where: short stacking energy: -470.212 Base-Backbone interact. energy: 1.644 local terms energy: -428.247368 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -76.778 flat angles C4'-P-C4' energy: -85.342 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -138.202 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1967.316807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.316807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.953374 (E_RNA) where: Base-Base interactions energy: -1393.098 where: short stacking energy: -586.459 Base-Backbone interact. energy: -1.316 local terms energy: -574.538935 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -92.170 flat angles C4'-P-C4' energy: -117.698 flat angles P-C4'-P energy: -77.518 tors. eta vs tors. theta energy: -181.361 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1912.842993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.842993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.765196 (E_RNA) where: Base-Base interactions energy: -1382.126 where: short stacking energy: -572.697 Base-Backbone interact. energy: 1.608 local terms energy: -533.246625 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -81.950 flat angles C4'-P-C4' energy: -114.747 flat angles P-C4'-P energy: -83.553 tors. eta vs tors. theta energy: -173.152 Dist. restrs. and SS energy: 0.922 (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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1896.407458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.407458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.828636 (E_RNA) where: Base-Base interactions energy: -1357.751 where: short stacking energy: -543.057 Base-Backbone interact. energy: 0.606 local terms energy: -540.682778 where: bonds (distance) C4'-P energy: -95.509 bonds (distance) P-C4' energy: -90.728 flat angles C4'-P-C4' energy: -110.736 flat angles P-C4'-P energy: -77.838 tors. eta vs tors. theta energy: -165.872 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1829.793614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.793614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.623646 (E_RNA) where: Base-Base interactions energy: -1308.954 where: short stacking energy: -522.765 Base-Backbone interact. energy: 0.641 local terms energy: -522.311366 where: bonds (distance) C4'-P energy: -85.978 bonds (distance) P-C4' energy: -83.598 flat angles C4'-P-C4' energy: -107.115 flat angles P-C4'-P energy: -88.501 tors. eta vs tors. theta energy: -157.118 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1827.890306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.890306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.444407 (E_RNA) where: Base-Base interactions energy: -1312.365 where: short stacking energy: -544.012 Base-Backbone interact. energy: 0.747 local terms energy: -517.827279 where: bonds (distance) C4'-P energy: -84.378 bonds (distance) P-C4' energy: -85.672 flat angles C4'-P-C4' energy: -106.909 flat angles P-C4'-P energy: -73.275 tors. eta vs tors. theta energy: -167.593 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1771.986991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.986991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.601412 (E_RNA) where: Base-Base interactions energy: -1269.331 where: short stacking energy: -502.395 Base-Backbone interact. energy: -0.425 local terms energy: -503.845267 where: bonds (distance) C4'-P energy: -88.239 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -101.852 flat angles P-C4'-P energy: -71.334 tors. eta vs tors. theta energy: -160.793 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1746.347580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.347580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.662985 (E_RNA) where: Base-Base interactions energy: -1244.967 where: short stacking energy: -499.888 Base-Backbone interact. energy: -0.547 local terms energy: -503.148724 where: bonds (distance) C4'-P energy: -80.109 bonds (distance) P-C4' energy: -88.878 flat angles C4'-P-C4' energy: -107.956 flat angles P-C4'-P energy: -69.681 tors. eta vs tors. theta energy: -156.524 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1703.667601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.667601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.328747 (E_RNA) where: Base-Base interactions energy: -1223.012 where: short stacking energy: -490.259 Base-Backbone interact. energy: 1.848 local terms energy: -484.165027 where: bonds (distance) C4'-P energy: -85.104 bonds (distance) P-C4' energy: -74.550 flat angles C4'-P-C4' energy: -95.345 flat angles P-C4'-P energy: -68.953 tors. eta vs tors. theta energy: -160.213 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1675.358307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.358307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.946119 (E_RNA) where: Base-Base interactions energy: -1205.739 where: short stacking energy: -462.053 Base-Backbone interact. energy: -1.600 local terms energy: -469.607046 where: bonds (distance) C4'-P energy: -82.917 bonds (distance) P-C4' energy: -76.977 flat angles C4'-P-C4' energy: -99.415 flat angles P-C4'-P energy: -68.628 tors. eta vs tors. theta energy: -141.670 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1650.686883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.686883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.459631 (E_RNA) where: Base-Base interactions energy: -1218.390 where: short stacking energy: -484.176 Base-Backbone interact. energy: -0.631 local terms energy: -434.437860 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -77.039 flat angles C4'-P-C4' energy: -88.867 flat angles P-C4'-P energy: -61.099 tors. eta vs tors. theta energy: -147.622 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1945.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.645459 (E_RNA) where: Base-Base interactions energy: -1373.982 where: short stacking energy: -577.320 Base-Backbone interact. energy: 1.067 local terms energy: -573.729655 where: bonds (distance) C4'-P energy: -101.286 bonds (distance) P-C4' energy: -103.016 flat angles C4'-P-C4' energy: -112.053 flat angles P-C4'-P energy: -81.634 tors. eta vs tors. theta energy: -175.742 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1931.114440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.114440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.719180 (E_RNA) where: Base-Base interactions energy: -1370.746 where: short stacking energy: -548.947 Base-Backbone interact. energy: -1.235 local terms energy: -559.738147 where: bonds (distance) C4'-P energy: -95.679 bonds (distance) P-C4' energy: -94.375 flat angles C4'-P-C4' energy: -113.686 flat angles P-C4'-P energy: -81.071 tors. eta vs tors. theta energy: -174.927 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1866.201588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.201588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.232181 (E_RNA) where: Base-Base interactions energy: -1351.118 where: short stacking energy: -547.824 Base-Backbone interact. energy: 0.880 local terms energy: -516.994520 where: bonds (distance) C4'-P energy: -83.643 bonds (distance) P-C4' energy: -87.254 flat angles C4'-P-C4' energy: -113.474 flat angles P-C4'-P energy: -67.260 tors. eta vs tors. theta energy: -165.364 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1797.762542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.762542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.702373 (E_RNA) where: Base-Base interactions energy: -1270.887 where: short stacking energy: -510.137 Base-Backbone interact. energy: 0.936 local terms energy: -528.752231 where: bonds (distance) C4'-P energy: -90.738 bonds (distance) P-C4' energy: -89.710 flat angles C4'-P-C4' energy: -111.216 flat angles P-C4'-P energy: -76.521 tors. eta vs tors. theta energy: -160.568 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1815.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.515574 (E_RNA) where: Base-Base interactions energy: -1286.446 where: short stacking energy: -513.771 Base-Backbone interact. energy: -0.525 local terms energy: -529.545244 where: bonds (distance) C4'-P energy: -92.715 bonds (distance) P-C4' energy: -90.850 flat angles C4'-P-C4' energy: -114.718 flat angles P-C4'-P energy: -73.223 tors. eta vs tors. theta energy: -158.040 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1775.337669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.337669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.487634 (E_RNA) where: Base-Base interactions energy: -1284.266 where: short stacking energy: -510.918 Base-Backbone interact. energy: 0.480 local terms energy: -492.701532 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -89.635 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -164.180 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1725.183007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.183007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.873879 (E_RNA) where: Base-Base interactions energy: -1238.343 where: short stacking energy: -490.338 Base-Backbone interact. energy: -1.285 local terms energy: -488.245885 where: bonds (distance) C4'-P energy: -71.107 bonds (distance) P-C4' energy: -86.766 flat angles C4'-P-C4' energy: -94.252 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -154.114 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1713.367260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.367260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.437974 (E_RNA) where: Base-Base interactions energy: -1242.546 where: short stacking energy: -483.221 Base-Backbone interact. energy: -0.308 local terms energy: -472.584108 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -83.726 flat angles C4'-P-C4' energy: -98.103 flat angles P-C4'-P energy: -72.031 tors. eta vs tors. theta energy: -152.595 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1643.437054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.437054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.927080 (E_RNA) where: Base-Base interactions energy: -1196.223 where: short stacking energy: -466.971 Base-Backbone interact. energy: -0.614 local terms energy: -449.090187 where: bonds (distance) C4'-P energy: -76.441 bonds (distance) P-C4' energy: -70.882 flat angles C4'-P-C4' energy: -98.685 flat angles P-C4'-P energy: -59.405 tors. eta vs tors. theta energy: -143.678 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1666.805261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.805261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.442869 (E_RNA) where: Base-Base interactions energy: -1207.912 where: short stacking energy: -470.679 Base-Backbone interact. energy: -0.598 local terms energy: -459.932968 where: bonds (distance) C4'-P energy: -82.443 bonds (distance) P-C4' energy: -73.221 flat angles C4'-P-C4' energy: -96.469 flat angles P-C4'-P energy: -60.124 tors. eta vs tors. theta energy: -147.676 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1969.407568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.407568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.853869 (E_RNA) where: Base-Base interactions energy: -1386.592 where: short stacking energy: -577.245 Base-Backbone interact. energy: -0.178 local terms energy: -584.083535 where: bonds (distance) C4'-P energy: -105.584 bonds (distance) P-C4' energy: -102.529 flat angles C4'-P-C4' energy: -114.256 flat angles P-C4'-P energy: -79.559 tors. eta vs tors. theta energy: -182.156 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1911.399633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.399633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.440191 (E_RNA) where: Base-Base interactions energy: -1350.624 where: short stacking energy: -558.048 Base-Backbone interact. energy: -1.137 local terms energy: -560.679219 where: bonds (distance) C4'-P energy: -99.432 bonds (distance) P-C4' energy: -98.953 flat angles C4'-P-C4' energy: -113.319 flat angles P-C4'-P energy: -78.162 tors. eta vs tors. theta energy: -170.813 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1913.528195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.528195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.391134 (E_RNA) where: Base-Base interactions energy: -1359.649 where: short stacking energy: -549.668 Base-Backbone interact. energy: -1.183 local terms energy: -553.559737 where: bonds (distance) C4'-P energy: -93.953 bonds (distance) P-C4' energy: -100.424 flat angles C4'-P-C4' energy: -110.600 flat angles P-C4'-P energy: -81.693 tors. eta vs tors. theta energy: -166.889 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1838.539669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.539669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.970027 (E_RNA) where: Base-Base interactions energy: -1323.327 where: short stacking energy: -534.763 Base-Backbone interact. energy: -1.458 local terms energy: -515.185402 where: bonds (distance) C4'-P energy: -71.929 bonds (distance) P-C4' energy: -96.968 flat angles C4'-P-C4' energy: -113.516 flat angles P-C4'-P energy: -71.620 tors. eta vs tors. theta energy: -161.153 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1817.132648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.132648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.724602 (E_RNA) where: Base-Base interactions energy: -1325.012 where: short stacking energy: -537.658 Base-Backbone interact. energy: 2.882 local terms energy: -496.593844 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -80.035 flat angles C4'-P-C4' energy: -103.288 flat angles P-C4'-P energy: -70.539 tors. eta vs tors. theta energy: -161.171 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: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1775.760798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.760798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.929617 (E_RNA) where: Base-Base interactions energy: -1297.977 where: short stacking energy: -529.152 Base-Backbone interact. energy: -0.468 local terms energy: -478.485177 where: bonds (distance) C4'-P energy: -72.914 bonds (distance) P-C4' energy: -77.888 flat angles C4'-P-C4' energy: -104.926 flat angles P-C4'-P energy: -66.101 tors. eta vs tors. theta energy: -156.656 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1744.738797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.738797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.144327 (E_RNA) where: Base-Base interactions energy: -1263.120 where: short stacking energy: -502.737 Base-Backbone interact. energy: -0.541 local terms energy: -483.483469 where: bonds (distance) C4'-P energy: -79.311 bonds (distance) P-C4' energy: -86.551 flat angles C4'-P-C4' energy: -91.818 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -161.560 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1707.353834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.353834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.856130 (E_RNA) where: Base-Base interactions energy: -1236.554 where: short stacking energy: -488.699 Base-Backbone interact. energy: -2.088 local terms energy: -470.214012 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -102.797 flat angles P-C4'-P energy: -61.054 tors. eta vs tors. theta energy: -154.241 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1700.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.127725 (E_RNA) where: Base-Base interactions energy: -1215.235 where: short stacking energy: -463.559 Base-Backbone interact. energy: 1.851 local terms energy: -487.743623 where: bonds (distance) C4'-P energy: -84.150 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -95.036 flat angles P-C4'-P energy: -71.784 tors. eta vs tors. theta energy: -156.100 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1654.236303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.236303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.269779 (E_RNA) where: Base-Base interactions energy: -1196.765 where: short stacking energy: -455.538 Base-Backbone interact. energy: -0.352 local terms energy: -460.152286 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -105.899 flat angles P-C4'-P energy: -75.006 tors. eta vs tors. theta energy: -148.272 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1961.176804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.176804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.610972 (E_RNA) where: Base-Base interactions energy: -1381.992 where: short stacking energy: -569.565 Base-Backbone interact. energy: 1.936 local terms energy: -582.554002 where: bonds (distance) C4'-P energy: -98.578 bonds (distance) P-C4' energy: -98.734 flat angles C4'-P-C4' energy: -116.357 flat angles P-C4'-P energy: -85.834 tors. eta vs tors. theta energy: -183.051 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1929.462903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.462903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.142527 (E_RNA) where: Base-Base interactions energy: -1367.535 where: short stacking energy: -557.650 Base-Backbone interact. energy: -2.081 local terms energy: -561.527252 where: bonds (distance) C4'-P energy: -94.470 bonds (distance) P-C4' energy: -90.294 flat angles C4'-P-C4' energy: -118.462 flat angles P-C4'-P energy: -83.510 tors. eta vs tors. theta energy: -174.792 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1885.712099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.712099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.002271 (E_RNA) where: Base-Base interactions energy: -1336.628 where: short stacking energy: -532.990 Base-Backbone interact. energy: -1.684 local terms energy: -548.690569 where: bonds (distance) C4'-P energy: -91.792 bonds (distance) P-C4' energy: -87.660 flat angles C4'-P-C4' energy: -116.284 flat angles P-C4'-P energy: -88.227 tors. eta vs tors. theta energy: -164.727 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: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1838.719364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.719364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.549859 (E_RNA) where: Base-Base interactions energy: -1318.578 where: short stacking energy: -545.424 Base-Backbone interact. energy: -0.895 local terms energy: -521.076385 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -91.750 flat angles C4'-P-C4' energy: -110.296 flat angles P-C4'-P energy: -71.382 tors. eta vs tors. theta energy: -171.592 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1801.247100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.247100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.685624 (E_RNA) where: Base-Base interactions energy: -1283.288 where: short stacking energy: -524.532 Base-Backbone interact. energy: -0.421 local terms energy: -518.976700 where: bonds (distance) C4'-P energy: -84.686 bonds (distance) P-C4' energy: -81.891 flat angles C4'-P-C4' energy: -112.703 flat angles P-C4'-P energy: -78.878 tors. eta vs tors. theta energy: -160.818 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1766.819011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.819011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.893196 (E_RNA) where: Base-Base interactions energy: -1286.108 where: short stacking energy: -496.472 Base-Backbone interact. energy: -0.973 local terms energy: -480.812031 where: bonds (distance) C4'-P energy: -80.079 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -111.669 flat angles P-C4'-P energy: -62.428 tors. eta vs tors. theta energy: -157.299 Dist. restrs. and SS energy: 1.074 (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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1721.786008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.786008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.279068 (E_RNA) where: Base-Base interactions energy: -1247.069 where: short stacking energy: -490.522 Base-Backbone interact. energy: -0.717 local terms energy: -475.493042 where: bonds (distance) C4'-P energy: -89.373 bonds (distance) P-C4' energy: -78.882 flat angles C4'-P-C4' energy: -97.561 flat angles P-C4'-P energy: -61.165 tors. eta vs tors. theta energy: -148.512 Dist. restrs. and SS energy: 1.493 (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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1711.575172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.575172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.994767 (E_RNA) where: Base-Base interactions energy: -1249.345 where: short stacking energy: -513.728 Base-Backbone interact. energy: 0.131 local terms energy: -464.779985 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -102.190 flat angles P-C4'-P energy: -59.726 tors. eta vs tors. theta energy: -151.422 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1672.213875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.213875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.721789 (E_RNA) where: Base-Base interactions energy: -1199.861 where: short stacking energy: -471.227 Base-Backbone interact. energy: -1.572 local terms energy: -473.288836 where: bonds (distance) C4'-P energy: -79.500 bonds (distance) P-C4' energy: -75.847 flat angles C4'-P-C4' energy: -105.761 flat angles P-C4'-P energy: -60.911 tors. eta vs tors. theta energy: -151.270 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1630.223276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.223276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.564796 (E_RNA) where: Base-Base interactions energy: -1180.685 where: short stacking energy: -464.405 Base-Backbone interact. energy: -0.527 local terms energy: -451.353115 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -76.207 flat angles C4'-P-C4' energy: -95.573 flat angles P-C4'-P energy: -68.365 tors. eta vs tors. theta energy: -145.145 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1955.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.422520 (E_RNA) where: Base-Base interactions energy: -1403.365 where: short stacking energy: -588.785 Base-Backbone interact. energy: -0.782 local terms energy: -552.275635 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -85.899 flat angles C4'-P-C4' energy: -117.066 flat angles P-C4'-P energy: -73.520 tors. eta vs tors. theta energy: -177.968 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1909.017167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.017167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.683543 (E_RNA) where: Base-Base interactions energy: -1367.409 where: short stacking energy: -559.502 Base-Backbone interact. energy: -0.453 local terms energy: -541.821254 where: bonds (distance) C4'-P energy: -88.360 bonds (distance) P-C4' energy: -95.646 flat angles C4'-P-C4' energy: -116.879 flat angles P-C4'-P energy: -69.919 tors. eta vs tors. theta energy: -171.018 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1880.363334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.363334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.171389 (E_RNA) where: Base-Base interactions energy: -1362.705 where: short stacking energy: -549.888 Base-Backbone interact. energy: -1.114 local terms energy: -517.352651 where: bonds (distance) C4'-P energy: -81.921 bonds (distance) P-C4' energy: -84.330 flat angles C4'-P-C4' energy: -106.268 flat angles P-C4'-P energy: -78.508 tors. eta vs tors. theta energy: -166.325 Dist. restrs. and SS energy: 0.808 (S_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: 436 Temperature: 1.050000 Total energy: -1853.497348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.497348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.518204 (E_RNA) where: Base-Base interactions energy: -1319.381 where: short stacking energy: -538.312 Base-Backbone interact. energy: -1.933 local terms energy: -533.203413 where: bonds (distance) C4'-P energy: -91.248 bonds (distance) P-C4' energy: -91.175 flat angles C4'-P-C4' energy: -107.798 flat angles P-C4'-P energy: -77.552 tors. eta vs tors. theta energy: -165.430 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. 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: -1800.699283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.699283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.888157 (E_RNA) where: Base-Base interactions energy: -1291.976 where: short stacking energy: -518.041 Base-Backbone interact. energy: 0.335 local terms energy: -510.246987 where: bonds (distance) C4'-P energy: -94.007 bonds (distance) P-C4' energy: -89.472 flat angles C4'-P-C4' energy: -98.500 flat angles P-C4'-P energy: -73.297 tors. eta vs tors. theta energy: -154.970 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1771.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.037706 (E_RNA) where: Base-Base interactions energy: -1260.635 where: short stacking energy: -496.016 Base-Backbone interact. energy: 1.042 local terms energy: -513.444703 where: bonds (distance) C4'-P energy: -84.703 bonds (distance) P-C4' energy: -95.284 flat angles C4'-P-C4' energy: -102.346 flat angles P-C4'-P energy: -73.764 tors. eta vs tors. theta energy: -157.348 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1754.262016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.262016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.851753 (E_RNA) where: Base-Base interactions energy: -1261.108 where: short stacking energy: -507.588 Base-Backbone interact. energy: -0.388 local terms energy: -494.355680 where: bonds (distance) C4'-P energy: -76.218 bonds (distance) P-C4' energy: -76.806 flat angles C4'-P-C4' energy: -109.561 flat angles P-C4'-P energy: -75.406 tors. eta vs tors. theta energy: -156.364 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1696.897343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.897343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.555475 (E_RNA) where: Base-Base interactions energy: -1229.196 where: short stacking energy: -479.766 Base-Backbone interact. energy: -0.843 local terms energy: -468.516286 where: bonds (distance) C4'-P energy: -75.136 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -102.753 flat angles P-C4'-P energy: -75.620 tors. eta vs tors. theta energy: -144.050 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1652.480807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.480807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.619177 (E_RNA) where: Base-Base interactions energy: -1201.847 where: short stacking energy: -467.118 Base-Backbone interact. energy: 2.801 local terms energy: -455.573176 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -75.062 flat angles C4'-P-C4' energy: -104.656 flat angles P-C4'-P energy: -70.159 tors. eta vs tors. theta energy: -142.105 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1659.555515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.555515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.738370 (E_RNA) where: Base-Base interactions energy: -1181.315 where: short stacking energy: -461.318 Base-Backbone interact. energy: -0.116 local terms energy: -480.306607 where: bonds (distance) C4'-P energy: -83.519 bonds (distance) P-C4' energy: -97.205 flat angles C4'-P-C4' energy: -91.177 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -146.638 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1961.597918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.597918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.579925 (E_RNA) where: Base-Base interactions energy: -1381.791 where: short stacking energy: -564.464 Base-Backbone interact. energy: -1.674 local terms energy: -579.115151 where: bonds (distance) C4'-P energy: -96.288 bonds (distance) P-C4' energy: -102.365 flat angles C4'-P-C4' energy: -114.895 flat angles P-C4'-P energy: -90.767 tors. eta vs tors. theta energy: -174.801 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1918.494313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.494313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.070055 (E_RNA) where: Base-Base interactions energy: -1368.583 where: short stacking energy: -565.752 Base-Backbone interact. energy: -0.970 local terms energy: -550.516950 where: bonds (distance) C4'-P energy: -89.571 bonds (distance) P-C4' energy: -94.320 flat angles C4'-P-C4' energy: -115.512 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -172.542 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1894.631101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.631101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.449906 (E_RNA) where: Base-Base interactions energy: -1344.529 where: short stacking energy: -559.935 Base-Backbone interact. energy: -0.952 local terms energy: -549.969430 where: bonds (distance) C4'-P energy: -90.463 bonds (distance) P-C4' energy: -92.115 flat angles C4'-P-C4' energy: -115.131 flat angles P-C4'-P energy: -76.533 tors. eta vs tors. theta energy: -175.727 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1891.239428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.239428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.497605 (E_RNA) where: Base-Base interactions energy: -1347.769 where: short stacking energy: -560.845 Base-Backbone interact. energy: -1.226 local terms energy: -543.502319 where: bonds (distance) C4'-P energy: -86.542 bonds (distance) P-C4' energy: -91.278 flat angles C4'-P-C4' energy: -108.675 flat angles P-C4'-P energy: -80.607 tors. eta vs tors. theta energy: -176.401 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1780.272599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.272599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.740245 (E_RNA) where: Base-Base interactions energy: -1274.752 where: short stacking energy: -508.731 Base-Backbone interact. energy: 0.166 local terms energy: -507.154194 where: bonds (distance) C4'-P energy: -82.635 bonds (distance) P-C4' energy: -95.373 flat angles C4'-P-C4' energy: -103.980 flat angles P-C4'-P energy: -78.680 tors. eta vs tors. theta energy: -146.487 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1784.756184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.756184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.459842 (E_RNA) where: Base-Base interactions energy: -1265.646 where: short stacking energy: -499.497 Base-Backbone interact. energy: -0.505 local terms energy: -519.308179 where: bonds (distance) C4'-P energy: -90.352 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -114.755 flat angles P-C4'-P energy: -75.196 tors. eta vs tors. theta energy: -162.585 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1759.172645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.172645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.427820 (E_RNA) where: Base-Base interactions energy: -1278.501 where: short stacking energy: -502.928 Base-Backbone interact. energy: 0.018 local terms energy: -481.945255 where: bonds (distance) C4'-P energy: -80.846 bonds (distance) P-C4' energy: -76.515 flat angles C4'-P-C4' energy: -97.909 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -156.879 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1708.057429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.057429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.374851 (E_RNA) where: Base-Base interactions energy: -1226.855 where: short stacking energy: -487.609 Base-Backbone interact. energy: -0.877 local terms energy: -481.642597 where: bonds (distance) C4'-P energy: -86.134 bonds (distance) P-C4' energy: -90.140 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -67.720 tors. eta vs tors. theta energy: -149.938 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1653.889767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.889767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.677295 (E_RNA) where: Base-Base interactions energy: -1214.943 where: short stacking energy: -454.357 Base-Backbone interact. energy: 4.589 local terms energy: -445.323665 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -78.239 flat angles C4'-P-C4' energy: -89.363 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -143.921 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1663.575351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.575351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.287596 (E_RNA) where: Base-Base interactions energy: -1199.094 where: short stacking energy: -469.413 Base-Backbone interact. energy: -0.474 local terms energy: -465.719908 where: bonds (distance) C4'-P energy: -77.935 bonds (distance) P-C4' energy: -83.892 flat angles C4'-P-C4' energy: -91.986 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -153.658 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1942.840575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.840575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.885414 (E_RNA) where: Base-Base interactions energy: -1367.204 where: short stacking energy: -554.620 Base-Backbone interact. energy: 0.406 local terms energy: -577.087206 where: bonds (distance) C4'-P energy: -107.591 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -120.850 flat angles P-C4'-P energy: -81.667 tors. eta vs tors. theta energy: -175.730 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1913.894414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.894414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.574197 (E_RNA) where: Base-Base interactions energy: -1360.108 where: short stacking energy: -548.092 Base-Backbone interact. energy: -1.635 local terms energy: -552.830746 where: bonds (distance) C4'-P energy: -94.146 bonds (distance) P-C4' energy: -92.169 flat angles C4'-P-C4' energy: -110.303 flat angles P-C4'-P energy: -77.874 tors. eta vs tors. theta energy: -178.339 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1936.417071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.417071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.724073 (E_RNA) where: Base-Base interactions energy: -1378.460 where: short stacking energy: -578.015 Base-Backbone interact. energy: -0.672 local terms energy: -558.591493 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -94.475 flat angles C4'-P-C4' energy: -117.537 flat angles P-C4'-P energy: -80.779 tors. eta vs tors. theta energy: -180.546 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1840.534006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.534006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.681237 (E_RNA) where: Base-Base interactions energy: -1312.638 where: short stacking energy: -515.700 Base-Backbone interact. energy: -1.856 local terms energy: -527.186950 where: bonds (distance) C4'-P energy: -88.975 bonds (distance) P-C4' energy: -92.806 flat angles C4'-P-C4' energy: -105.091 flat angles P-C4'-P energy: -77.072 tors. eta vs tors. theta energy: -163.244 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1802.805856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.805856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.154343 (E_RNA) where: Base-Base interactions energy: -1270.316 where: short stacking energy: -508.267 Base-Backbone interact. energy: -0.701 local terms energy: -533.136688 where: bonds (distance) C4'-P energy: -88.244 bonds (distance) P-C4' energy: -90.994 flat angles C4'-P-C4' energy: -105.345 flat angles P-C4'-P energy: -81.343 tors. eta vs tors. theta energy: -167.210 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1752.804773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.804773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.147605 (E_RNA) where: Base-Base interactions energy: -1260.885 where: short stacking energy: -492.618 Base-Backbone interact. energy: -0.443 local terms energy: -493.820118 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -80.901 flat angles C4'-P-C4' energy: -108.685 flat angles P-C4'-P energy: -75.881 tors. eta vs tors. theta energy: -154.212 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1770.360618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.360618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.885946 (E_RNA) where: Base-Base interactions energy: -1271.626 where: short stacking energy: -515.887 Base-Backbone interact. energy: -0.389 local terms energy: -500.871210 where: bonds (distance) C4'-P energy: -83.242 bonds (distance) P-C4' energy: -85.555 flat angles C4'-P-C4' energy: -101.986 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -155.725 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1712.738646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.738646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.065422 (E_RNA) where: Base-Base interactions energy: -1234.559 where: short stacking energy: -480.962 Base-Backbone interact. energy: -1.410 local terms energy: -478.095956 where: bonds (distance) C4'-P energy: -75.480 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -103.499 flat angles P-C4'-P energy: -69.880 tors. eta vs tors. theta energy: -162.200 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1682.417540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.407727 (E_RNA) where: Base-Base interactions energy: -1226.981 where: short stacking energy: -487.580 Base-Backbone interact. energy: 4.071 local terms energy: -461.497640 where: bonds (distance) C4'-P energy: -80.896 bonds (distance) P-C4' energy: -75.352 flat angles C4'-P-C4' energy: -96.805 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -153.456 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1650.326636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.326636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.195929 (E_RNA) where: Base-Base interactions energy: -1192.396 where: short stacking energy: -470.900 Base-Backbone interact. energy: -0.441 local terms energy: -460.358379 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -98.299 flat angles P-C4'-P energy: -65.450 tors. eta vs tors. theta energy: -136.866 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1940.402006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.402006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.359119 (E_RNA) where: Base-Base interactions energy: -1379.070 where: short stacking energy: -570.373 Base-Backbone interact. energy: -0.187 local terms energy: -562.102913 where: bonds (distance) C4'-P energy: -93.265 bonds (distance) P-C4' energy: -97.931 flat angles C4'-P-C4' energy: -112.990 flat angles P-C4'-P energy: -84.108 tors. eta vs tors. theta energy: -173.809 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1900.893141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.893141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.035561 (E_RNA) where: Base-Base interactions energy: -1372.246 where: short stacking energy: -567.390 Base-Backbone interact. energy: -0.282 local terms energy: -529.507357 where: bonds (distance) C4'-P energy: -99.936 bonds (distance) P-C4' energy: -78.452 flat angles C4'-P-C4' energy: -106.465 flat angles P-C4'-P energy: -78.447 tors. eta vs tors. theta energy: -166.207 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1885.016339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.016339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.070604 (E_RNA) where: Base-Base interactions energy: -1343.103 where: short stacking energy: -538.087 Base-Backbone interact. energy: -1.700 local terms energy: -541.267606 where: bonds (distance) C4'-P energy: -82.078 bonds (distance) P-C4' energy: -97.967 flat angles C4'-P-C4' energy: -119.169 flat angles P-C4'-P energy: -70.632 tors. eta vs tors. theta energy: -171.422 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1841.389005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.389005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.309744 (E_RNA) where: Base-Base interactions energy: -1311.203 where: short stacking energy: -530.043 Base-Backbone interact. energy: -0.871 local terms energy: -532.236263 where: bonds (distance) C4'-P energy: -95.579 bonds (distance) P-C4' energy: -93.642 flat angles C4'-P-C4' energy: -100.212 flat angles P-C4'-P energy: -81.652 tors. eta vs tors. theta energy: -161.151 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1799.965643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.965643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.460925 (E_RNA) where: Base-Base interactions energy: -1277.135 where: short stacking energy: -510.829 Base-Backbone interact. energy: 2.459 local terms energy: -526.784132 where: bonds (distance) C4'-P energy: -88.991 bonds (distance) P-C4' energy: -85.458 flat angles C4'-P-C4' energy: -110.993 flat angles P-C4'-P energy: -77.311 tors. eta vs tors. theta energy: -164.030 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1770.258548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.258548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.480203 (E_RNA) where: Base-Base interactions energy: -1285.837 where: short stacking energy: -508.683 Base-Backbone interact. energy: -0.328 local terms energy: -485.315564 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -81.544 flat angles C4'-P-C4' energy: -107.210 flat angles P-C4'-P energy: -73.981 tors. eta vs tors. theta energy: -154.499 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1748.771348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.771348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.679779 (E_RNA) where: Base-Base interactions energy: -1292.185 where: short stacking energy: -493.599 Base-Backbone interact. energy: 5.320 local terms energy: -462.815128 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -80.488 tors. eta vs tors. theta energy: -155.921 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1692.457769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.457769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.760986 (E_RNA) where: Base-Base interactions energy: -1227.274 where: short stacking energy: -482.997 Base-Backbone interact. energy: -1.117 local terms energy: -466.369355 where: bonds (distance) C4'-P energy: -82.791 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -99.934 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -150.620 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1709.823142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.823142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.893786 (E_RNA) where: Base-Base interactions energy: -1242.274 where: short stacking energy: -479.751 Base-Backbone interact. energy: -0.272 local terms energy: -469.347341 where: bonds (distance) C4'-P energy: -82.073 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -93.875 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -154.029 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1648.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.890242 (E_RNA) where: Base-Base interactions energy: -1179.221 where: short stacking energy: -458.042 Base-Backbone interact. energy: -0.851 local terms energy: -470.817785 where: bonds (distance) C4'-P energy: -85.693 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -96.754 flat angles P-C4'-P energy: -67.027 tors. eta vs tors. theta energy: -150.559 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1929.834219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.834219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.597992 (E_RNA) where: Base-Base interactions energy: -1364.633 where: short stacking energy: -556.348 Base-Backbone interact. energy: -1.237 local terms energy: -564.727779 where: bonds (distance) C4'-P energy: -104.649 bonds (distance) P-C4' energy: -86.330 flat angles C4'-P-C4' energy: -110.154 flat angles P-C4'-P energy: -89.562 tors. eta vs tors. theta energy: -174.032 Dist. restrs. and SS energy: 0.764 (S_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: -1935.073815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.073815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.363443 (E_RNA) where: Base-Base interactions energy: -1368.053 where: short stacking energy: -553.379 Base-Backbone interact. energy: 1.921 local terms energy: -570.231454 where: bonds (distance) C4'-P energy: -90.392 bonds (distance) P-C4' energy: -107.660 flat angles C4'-P-C4' energy: -114.354 flat angles P-C4'-P energy: -78.238 tors. eta vs tors. theta energy: -179.588 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1882.830720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.830720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.655033 (E_RNA) where: Base-Base interactions energy: -1352.610 where: short stacking energy: -538.218 Base-Backbone interact. energy: -0.251 local terms energy: -530.793504 where: bonds (distance) C4'-P energy: -86.515 bonds (distance) P-C4' energy: -95.758 flat angles C4'-P-C4' energy: -99.288 flat angles P-C4'-P energy: -82.903 tors. eta vs tors. theta energy: -166.330 Dist. restrs. and SS energy: 0.824 (S_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: 440 Temperature: 1.050000 Total energy: -1820.138086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.138086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.436082 (E_RNA) where: Base-Base interactions energy: -1302.900 where: short stacking energy: -536.856 Base-Backbone interact. energy: -2.461 local terms energy: -516.075160 where: bonds (distance) C4'-P energy: -89.807 bonds (distance) P-C4' energy: -83.287 flat angles C4'-P-C4' energy: -105.032 flat angles P-C4'-P energy: -75.224 tors. eta vs tors. theta energy: -162.726 Dist. restrs. and SS energy: 1.298 (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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1779.045393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.045393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.503965 (E_RNA) where: Base-Base interactions energy: -1286.962 where: short stacking energy: -505.235 Base-Backbone interact. energy: -0.947 local terms energy: -492.594203 where: bonds (distance) C4'-P energy: -95.307 bonds (distance) P-C4' energy: -75.792 flat angles C4'-P-C4' energy: -104.998 flat angles P-C4'-P energy: -60.213 tors. eta vs tors. theta energy: -156.285 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1768.135728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.135728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.030670 (E_RNA) where: Base-Base interactions energy: -1252.780 where: short stacking energy: -489.487 Base-Backbone interact. energy: -0.732 local terms energy: -515.518129 where: bonds (distance) C4'-P energy: -86.646 bonds (distance) P-C4' energy: -92.564 flat angles C4'-P-C4' energy: -107.664 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -165.467 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1723.584801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.584801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.426946 (E_RNA) where: Base-Base interactions energy: -1224.369 where: short stacking energy: -479.511 Base-Backbone interact. energy: 1.397 local terms energy: -502.454811 where: bonds (distance) C4'-P energy: -86.981 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -103.381 flat angles P-C4'-P energy: -74.489 tors. eta vs tors. theta energy: -153.113 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1692.206164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.206164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.128966 (E_RNA) where: Base-Base interactions energy: -1225.491 where: short stacking energy: -466.815 Base-Backbone interact. energy: -1.176 local terms energy: -467.461422 where: bonds (distance) C4'-P energy: -74.585 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -94.066 flat angles P-C4'-P energy: -67.994 tors. eta vs tors. theta energy: -152.500 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1685.869959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.869959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.555322 (E_RNA) where: Base-Base interactions energy: -1211.766 where: short stacking energy: -481.233 Base-Backbone interact. energy: -0.178 local terms energy: -476.612049 where: bonds (distance) C4'-P energy: -73.370 bonds (distance) P-C4' energy: -87.182 flat angles C4'-P-C4' energy: -107.108 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -150.532 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1635.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.020081 (E_RNA) where: Base-Base interactions energy: -1193.880 where: short stacking energy: -467.948 Base-Backbone interact. energy: -0.565 local terms energy: -442.575354 where: bonds (distance) C4'-P energy: -73.786 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -93.772 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -144.550 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1953.393250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.393250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.374271 (E_RNA) where: Base-Base interactions energy: -1396.496 where: short stacking energy: -578.216 Base-Backbone interact. energy: -0.970 local terms energy: -556.908859 where: bonds (distance) C4'-P energy: -94.062 bonds (distance) P-C4' energy: -94.121 flat angles C4'-P-C4' energy: -115.070 flat angles P-C4'-P energy: -82.633 tors. eta vs tors. theta energy: -171.023 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1925.997879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.997879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.759211 (E_RNA) where: Base-Base interactions energy: -1369.419 where: short stacking energy: -567.696 Base-Backbone interact. energy: -1.130 local terms energy: -556.209537 where: bonds (distance) C4'-P energy: -99.907 bonds (distance) P-C4' energy: -94.699 flat angles C4'-P-C4' energy: -113.451 flat angles P-C4'-P energy: -75.683 tors. eta vs tors. theta energy: -172.469 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1886.998106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.998106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.470337 (E_RNA) where: Base-Base interactions energy: -1350.044 where: short stacking energy: -546.785 Base-Backbone interact. energy: -1.402 local terms energy: -537.023572 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -88.965 flat angles C4'-P-C4' energy: -113.467 flat angles P-C4'-P energy: -74.357 tors. eta vs tors. theta energy: -177.216 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1830.740673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.740673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.031918 (E_RNA) where: Base-Base interactions energy: -1298.939 where: short stacking energy: -516.894 Base-Backbone interact. energy: 3.978 local terms energy: -537.070392 where: bonds (distance) C4'-P energy: -97.970 bonds (distance) P-C4' energy: -87.444 flat angles C4'-P-C4' energy: -107.598 flat angles P-C4'-P energy: -82.126 tors. eta vs tors. theta energy: -161.934 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1791.068918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.068918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.969281 (E_RNA) where: Base-Base interactions energy: -1291.433 where: short stacking energy: -525.723 Base-Backbone interact. energy: 0.031 local terms energy: -500.567193 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -88.358 flat angles C4'-P-C4' energy: -100.890 flat angles P-C4'-P energy: -78.427 tors. eta vs tors. theta energy: -158.180 Dist. restrs. and SS energy: 0.900 (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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1764.728500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.728500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.142791 (E_RNA) where: Base-Base interactions energy: -1257.692 where: short stacking energy: -502.111 Base-Backbone interact. energy: -0.369 local terms energy: -508.081480 where: bonds (distance) C4'-P energy: -84.066 bonds (distance) P-C4' energy: -96.982 flat angles C4'-P-C4' energy: -94.502 flat angles P-C4'-P energy: -69.035 tors. eta vs tors. theta energy: -163.497 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1757.955932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.955932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.121814 (E_RNA) where: Base-Base interactions energy: -1253.450 where: short stacking energy: -505.294 Base-Backbone interact. energy: -0.284 local terms energy: -506.387916 where: bonds (distance) C4'-P energy: -85.715 bonds (distance) P-C4' energy: -93.753 flat angles C4'-P-C4' energy: -109.750 flat angles P-C4'-P energy: -59.423 tors. eta vs tors. theta energy: -157.747 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1703.192701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.192701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.980887 (E_RNA) where: Base-Base interactions energy: -1240.057 where: short stacking energy: -489.795 Base-Backbone interact. energy: -1.086 local terms energy: -463.838661 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -93.110 flat angles P-C4'-P energy: -66.745 tors. eta vs tors. theta energy: -156.034 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1667.579226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.579226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.088401 (E_RNA) where: Base-Base interactions energy: -1206.147 where: short stacking energy: -471.304 Base-Backbone interact. energy: -1.431 local terms energy: -462.510840 where: bonds (distance) C4'-P energy: -88.599 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -98.902 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -141.949 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1624.727159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.727159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.345540 (E_RNA) where: Base-Base interactions energy: -1176.666 where: short stacking energy: -460.901 Base-Backbone interact. energy: 0.399 local terms energy: -451.078358 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -74.183 flat angles C4'-P-C4' energy: -101.082 flat angles P-C4'-P energy: -70.369 tors. eta vs tors. theta energy: -142.657 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1945.257004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.257004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.006196 (E_RNA) where: Base-Base interactions energy: -1405.424 where: short stacking energy: -568.732 Base-Backbone interact. energy: -0.805 local terms energy: -539.777090 where: bonds (distance) C4'-P energy: -78.848 bonds (distance) P-C4' energy: -97.764 flat angles C4'-P-C4' energy: -114.208 flat angles P-C4'-P energy: -80.728 tors. eta vs tors. theta energy: -168.229 Dist. restrs. and SS energy: 0.749 (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: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1907.904110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.904110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.287994 (E_RNA) where: Base-Base interactions energy: -1365.325 where: short stacking energy: -550.059 Base-Backbone interact. energy: -0.755 local terms energy: -543.208084 where: bonds (distance) C4'-P energy: -94.932 bonds (distance) P-C4' energy: -91.065 flat angles C4'-P-C4' energy: -108.626 flat angles P-C4'-P energy: -79.659 tors. eta vs tors. theta energy: -168.926 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1905.151685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.151685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.716954 (E_RNA) where: Base-Base interactions energy: -1376.895 where: short stacking energy: -551.284 Base-Backbone interact. energy: -0.157 local terms energy: -529.664966 where: bonds (distance) C4'-P energy: -77.894 bonds (distance) P-C4' energy: -84.849 flat angles C4'-P-C4' energy: -113.832 flat angles P-C4'-P energy: -77.117 tors. eta vs tors. theta energy: -175.973 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1823.301763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.301763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.536331 (E_RNA) where: Base-Base interactions energy: -1291.052 where: short stacking energy: -515.762 Base-Backbone interact. energy: -0.617 local terms energy: -532.866552 where: bonds (distance) C4'-P energy: -82.539 bonds (distance) P-C4' energy: -88.541 flat angles C4'-P-C4' energy: -115.946 flat angles P-C4'-P energy: -82.852 tors. eta vs tors. theta energy: -162.988 Dist. restrs. and SS energy: 1.235 (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: 442 Temperature: 1.100000 Total energy: -1804.502805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.502805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.002125 (E_RNA) where: Base-Base interactions energy: -1289.089 where: short stacking energy: -509.984 Base-Backbone interact. energy: 2.188 local terms energy: -519.100316 where: bonds (distance) C4'-P energy: -100.855 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -104.723 flat angles P-C4'-P energy: -78.422 tors. eta vs tors. theta energy: -155.523 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1763.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.586160 (E_RNA) where: Base-Base interactions energy: -1275.376 where: short stacking energy: -505.854 Base-Backbone interact. energy: -0.476 local terms energy: -488.734568 where: bonds (distance) C4'-P energy: -89.958 bonds (distance) P-C4' energy: -85.996 flat angles C4'-P-C4' energy: -92.773 flat angles P-C4'-P energy: -64.013 tors. eta vs tors. theta energy: -155.994 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1732.078609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.078609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.779780 (E_RNA) where: Base-Base interactions energy: -1235.632 where: short stacking energy: -477.521 Base-Backbone interact. energy: 0.003 local terms energy: -498.150815 where: bonds (distance) C4'-P energy: -86.930 bonds (distance) P-C4' energy: -87.849 flat angles C4'-P-C4' energy: -108.814 flat angles P-C4'-P energy: -69.446 tors. eta vs tors. theta energy: -145.113 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1689.829278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.829278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.172710 (E_RNA) where: Base-Base interactions energy: -1231.576 where: short stacking energy: -486.554 Base-Backbone interact. energy: 1.129 local terms energy: -461.725754 where: bonds (distance) C4'-P energy: -65.257 bonds (distance) P-C4' energy: -82.500 flat angles C4'-P-C4' energy: -100.397 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -151.268 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1695.356430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.356430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.068783 (E_RNA) where: Base-Base interactions energy: -1231.168 where: short stacking energy: -480.196 Base-Backbone interact. energy: -1.252 local terms energy: -464.649371 where: bonds (distance) C4'-P energy: -69.846 bonds (distance) P-C4' energy: -78.882 flat angles C4'-P-C4' energy: -103.387 flat angles P-C4'-P energy: -67.982 tors. eta vs tors. theta energy: -144.553 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1614.947544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.947544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.198561 (E_RNA) where: Base-Base interactions energy: -1192.426 where: short stacking energy: -469.009 Base-Backbone interact. energy: -1.951 local terms energy: -422.820998 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -144.511 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1955.058696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.058696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.203604 (E_RNA) where: Base-Base interactions energy: -1395.408 where: short stacking energy: -577.652 Base-Backbone interact. energy: -0.468 local terms energy: -560.328225 where: bonds (distance) C4'-P energy: -96.791 bonds (distance) P-C4' energy: -100.219 flat angles C4'-P-C4' energy: -102.310 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -175.508 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1896.492820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.492820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.299944 (E_RNA) where: Base-Base interactions energy: -1357.125 where: short stacking energy: -545.383 Base-Backbone interact. energy: -1.117 local terms energy: -539.058094 where: bonds (distance) C4'-P energy: -96.543 bonds (distance) P-C4' energy: -89.703 flat angles C4'-P-C4' energy: -102.679 flat angles P-C4'-P energy: -70.622 tors. eta vs tors. theta energy: -179.511 Dist. restrs. and SS energy: 0.807 (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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1918.531070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.531070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.456068 (E_RNA) where: Base-Base interactions energy: -1352.037 where: short stacking energy: -545.042 Base-Backbone interact. energy: -0.711 local terms energy: -566.707590 where: bonds (distance) C4'-P energy: -96.578 bonds (distance) P-C4' energy: -91.963 flat angles C4'-P-C4' energy: -111.555 flat angles P-C4'-P energy: -89.098 tors. eta vs tors. theta energy: -177.513 Dist. restrs. and SS energy: 0.925 (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: 443 Temperature: 1.050000 Total energy: -1841.179234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.179234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.205268 (E_RNA) where: Base-Base interactions energy: -1311.991 where: short stacking energy: -534.581 Base-Backbone interact. energy: -1.550 local terms energy: -529.664105 where: bonds (distance) C4'-P energy: -81.491 bonds (distance) P-C4' energy: -99.109 flat angles C4'-P-C4' energy: -106.413 flat angles P-C4'-P energy: -76.126 tors. eta vs tors. theta energy: -166.526 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1803.507731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.507731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.860290 (E_RNA) where: Base-Base interactions energy: -1281.871 where: short stacking energy: -520.816 Base-Backbone interact. energy: -0.833 local terms energy: -523.156104 where: bonds (distance) C4'-P energy: -74.486 bonds (distance) P-C4' energy: -86.531 flat angles C4'-P-C4' energy: -118.652 flat angles P-C4'-P energy: -79.754 tors. eta vs tors. theta energy: -163.733 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1751.605950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.605950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.364255 (E_RNA) where: Base-Base interactions energy: -1258.199 where: short stacking energy: -495.325 Base-Backbone interact. energy: 1.472 local terms energy: -496.637585 where: bonds (distance) C4'-P energy: -89.505 bonds (distance) P-C4' energy: -80.324 flat angles C4'-P-C4' energy: -105.184 flat angles P-C4'-P energy: -69.404 tors. eta vs tors. theta energy: -152.222 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1743.453364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.453364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.302722 (E_RNA) where: Base-Base interactions energy: -1249.180 where: short stacking energy: -500.689 Base-Backbone interact. energy: 1.623 local terms energy: -497.746178 where: bonds (distance) C4'-P energy: -83.410 bonds (distance) P-C4' energy: -90.890 flat angles C4'-P-C4' energy: -97.978 flat angles P-C4'-P energy: -60.415 tors. eta vs tors. theta energy: -165.054 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1691.853859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.853859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.454524 (E_RNA) where: Base-Base interactions energy: -1195.193 where: short stacking energy: -468.904 Base-Backbone interact. energy: -1.570 local terms energy: -497.691919 where: bonds (distance) C4'-P energy: -95.225 bonds (distance) P-C4' energy: -88.779 flat angles C4'-P-C4' energy: -103.055 flat angles P-C4'-P energy: -48.464 tors. eta vs tors. theta energy: -162.170 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1668.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.795698 (E_RNA) where: Base-Base interactions energy: -1202.303 where: short stacking energy: -461.663 Base-Backbone interact. energy: 1.096 local terms energy: -468.589151 where: bonds (distance) C4'-P energy: -87.822 bonds (distance) P-C4' energy: -86.813 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -156.957 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1618.527013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.527013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.103596 (E_RNA) where: Base-Base interactions energy: -1158.385 where: short stacking energy: -442.363 Base-Backbone interact. energy: -0.893 local terms energy: -461.825267 where: bonds (distance) C4'-P energy: -77.851 bonds (distance) P-C4' energy: -87.934 flat angles C4'-P-C4' energy: -88.604 flat angles P-C4'-P energy: -65.254 tors. eta vs tors. theta energy: -142.182 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1971.073827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.073827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.003518 (E_RNA) where: Base-Base interactions energy: -1381.867 where: short stacking energy: -576.125 Base-Backbone interact. energy: -1.750 local terms energy: -588.387296 where: bonds (distance) C4'-P energy: -112.643 bonds (distance) P-C4' energy: -100.015 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -80.849 tors. eta vs tors. theta energy: -173.591 Dist. restrs. and SS energy: 0.930 (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: 444 Temperature: 0.950000 Total energy: -1904.274687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.274687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.818688 (E_RNA) where: Base-Base interactions energy: -1352.226 where: short stacking energy: -530.412 Base-Backbone interact. energy: -0.898 local terms energy: -552.695131 where: bonds (distance) C4'-P energy: -96.073 bonds (distance) P-C4' energy: -100.379 flat angles C4'-P-C4' energy: -112.122 flat angles P-C4'-P energy: -73.992 tors. eta vs tors. theta energy: -170.129 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1880.348584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.348584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.569339 (E_RNA) where: Base-Base interactions energy: -1342.194 where: short stacking energy: -540.094 Base-Backbone interact. energy: 0.996 local terms energy: -540.371204 where: bonds (distance) C4'-P energy: -87.176 bonds (distance) P-C4' energy: -94.875 flat angles C4'-P-C4' energy: -111.949 flat angles P-C4'-P energy: -81.210 tors. eta vs tors. theta energy: -165.161 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1864.945742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.945742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.040292 (E_RNA) where: Base-Base interactions energy: -1335.700 where: short stacking energy: -533.759 Base-Backbone interact. energy: -0.851 local terms energy: -530.489440 where: bonds (distance) C4'-P energy: -87.122 bonds (distance) P-C4' energy: -84.827 flat angles C4'-P-C4' energy: -110.071 flat angles P-C4'-P energy: -77.912 tors. eta vs tors. theta energy: -170.558 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1813.572457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.572457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.076926 (E_RNA) where: Base-Base interactions energy: -1305.834 where: short stacking energy: -525.786 Base-Backbone interact. energy: 0.339 local terms energy: -509.581357 where: bonds (distance) C4'-P energy: -78.469 bonds (distance) P-C4' energy: -87.769 flat angles C4'-P-C4' energy: -107.179 flat angles P-C4'-P energy: -67.845 tors. eta vs tors. theta energy: -168.319 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1771.393465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.393465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.902993 (E_RNA) where: Base-Base interactions energy: -1274.134 where: short stacking energy: -506.210 Base-Backbone interact. energy: 0.214 local terms energy: -498.982563 where: bonds (distance) C4'-P energy: -90.356 bonds (distance) P-C4' energy: -81.903 flat angles C4'-P-C4' energy: -107.215 flat angles P-C4'-P energy: -57.083 tors. eta vs tors. theta energy: -162.424 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1745.661250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.661250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.085222 (E_RNA) where: Base-Base interactions energy: -1269.794 where: short stacking energy: -501.657 Base-Backbone interact. energy: -0.450 local terms energy: -476.841106 where: bonds (distance) C4'-P energy: -84.672 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -105.391 flat angles P-C4'-P energy: -65.371 tors. eta vs tors. theta energy: -154.662 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1700.432335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.432335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.109561 (E_RNA) where: Base-Base interactions energy: -1225.521 where: short stacking energy: -474.852 Base-Backbone interact. energy: -2.520 local terms energy: -474.067773 where: bonds (distance) C4'-P energy: -78.769 bonds (distance) P-C4' energy: -77.086 flat angles C4'-P-C4' energy: -97.183 flat angles P-C4'-P energy: -68.190 tors. eta vs tors. theta energy: -152.840 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1637.640493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.640493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.987072 (E_RNA) where: Base-Base interactions energy: -1183.329 where: short stacking energy: -479.350 Base-Backbone interact. energy: 1.869 local terms energy: -458.526470 where: bonds (distance) C4'-P energy: -73.332 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -112.400 flat angles P-C4'-P energy: -59.638 tors. eta vs tors. theta energy: -154.009 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1646.142244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.142244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.952894 (E_RNA) where: Base-Base interactions energy: -1201.576 where: short stacking energy: -482.453 Base-Backbone interact. energy: 0.756 local terms energy: -448.132862 where: bonds (distance) C4'-P energy: -76.947 bonds (distance) P-C4' energy: -70.012 flat angles C4'-P-C4' energy: -98.477 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -144.740 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1977.572360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.572360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.912223 (E_RNA) where: Base-Base interactions energy: -1416.412 where: short stacking energy: -575.640 Base-Backbone interact. energy: -1.283 local terms energy: -561.217490 where: bonds (distance) C4'-P energy: -85.290 bonds (distance) P-C4' energy: -94.175 flat angles C4'-P-C4' energy: -115.197 flat angles P-C4'-P energy: -90.368 tors. eta vs tors. theta energy: -176.188 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1904.145498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.145498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.984702 (E_RNA) where: Base-Base interactions energy: -1360.876 where: short stacking energy: -539.487 Base-Backbone interact. energy: -1.162 local terms energy: -542.946481 where: bonds (distance) C4'-P energy: -85.173 bonds (distance) P-C4' energy: -102.501 flat angles C4'-P-C4' energy: -109.461 flat angles P-C4'-P energy: -72.236 tors. eta vs tors. theta energy: -173.576 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1898.792390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.792390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.036938 (E_RNA) where: Base-Base interactions energy: -1331.514 where: short stacking energy: -534.695 Base-Backbone interact. energy: -1.042 local terms energy: -567.480827 where: bonds (distance) C4'-P energy: -100.911 bonds (distance) P-C4' energy: -99.195 flat angles C4'-P-C4' energy: -113.631 flat angles P-C4'-P energy: -82.349 tors. eta vs tors. theta energy: -171.394 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1854.135338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.135338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.202259 (E_RNA) where: Base-Base interactions energy: -1325.582 where: short stacking energy: -532.718 Base-Backbone interact. energy: 0.288 local terms energy: -529.907844 where: bonds (distance) C4'-P energy: -86.952 bonds (distance) P-C4' energy: -81.544 flat angles C4'-P-C4' energy: -116.196 flat angles P-C4'-P energy: -80.938 tors. eta vs tors. theta energy: -164.278 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1808.992954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.992954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.542701 (E_RNA) where: Base-Base interactions energy: -1283.833 where: short stacking energy: -519.386 Base-Backbone interact. energy: -1.240 local terms energy: -525.468988 where: bonds (distance) C4'-P energy: -82.886 bonds (distance) P-C4' energy: -86.362 flat angles C4'-P-C4' energy: -109.145 flat angles P-C4'-P energy: -81.512 tors. eta vs tors. theta energy: -165.564 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1779.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.319484 (E_RNA) where: Base-Base interactions energy: -1308.096 where: short stacking energy: -534.827 Base-Backbone interact. energy: 0.403 local terms energy: -473.626290 where: bonds (distance) C4'-P energy: -75.910 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -102.365 flat angles P-C4'-P energy: -70.365 tors. eta vs tors. theta energy: -159.672 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1720.981550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.981550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.952781 (E_RNA) where: Base-Base interactions energy: -1240.588 where: short stacking energy: -478.409 Base-Backbone interact. energy: -0.257 local terms energy: -482.108117 where: bonds (distance) C4'-P energy: -76.699 bonds (distance) P-C4' energy: -88.391 flat angles C4'-P-C4' energy: -94.604 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -152.532 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1691.322659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.322659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.736025 (E_RNA) where: Base-Base interactions energy: -1234.157 where: short stacking energy: -490.762 Base-Backbone interact. energy: -0.654 local terms energy: -457.925371 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -77.680 flat angles C4'-P-C4' energy: -96.820 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -154.294 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1642.072414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.072414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.940162 (E_RNA) where: Base-Base interactions energy: -1192.613 where: short stacking energy: -461.255 Base-Backbone interact. energy: -1.023 local terms energy: -450.303402 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -64.710 tors. eta vs tors. theta energy: -149.278 Dist. restrs. and SS energy: 1.868 (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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1626.273783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.273783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.169657 (E_RNA) where: Base-Base interactions energy: -1179.257 where: short stacking energy: -463.714 Base-Backbone interact. energy: -0.713 local terms energy: -449.200356 where: bonds (distance) C4'-P energy: -73.940 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -96.336 flat angles P-C4'-P energy: -64.819 tors. eta vs tors. theta energy: -149.834 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1963.180320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.180320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.115566 (E_RNA) where: Base-Base interactions energy: -1400.710 where: short stacking energy: -572.413 Base-Backbone interact. energy: -2.244 local terms energy: -561.161348 where: bonds (distance) C4'-P energy: -80.426 bonds (distance) P-C4' energy: -95.528 flat angles C4'-P-C4' energy: -121.401 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -177.145 Dist. restrs. and SS energy: 0.935 (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: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1910.893727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.893727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.654386 (E_RNA) where: Base-Base interactions energy: -1364.952 where: short stacking energy: -555.927 Base-Backbone interact. energy: 2.900 local terms energy: -549.603069 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -100.970 flat angles C4'-P-C4' energy: -111.967 flat angles P-C4'-P energy: -79.207 tors. eta vs tors. theta energy: -170.894 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1895.377078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.377078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.464903 (E_RNA) where: Base-Base interactions energy: -1358.693 where: short stacking energy: -555.500 Base-Backbone interact. energy: 0.443 local terms energy: -538.214896 where: bonds (distance) C4'-P energy: -90.784 bonds (distance) P-C4' energy: -81.641 flat angles C4'-P-C4' energy: -107.242 flat angles P-C4'-P energy: -87.282 tors. eta vs tors. theta energy: -171.267 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1864.606783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.606783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.764160 (E_RNA) where: Base-Base interactions energy: -1337.470 where: short stacking energy: -544.345 Base-Backbone interact. energy: -1.196 local terms energy: -527.097837 where: bonds (distance) C4'-P energy: -86.805 bonds (distance) P-C4' energy: -80.740 flat angles C4'-P-C4' energy: -110.771 flat angles P-C4'-P energy: -72.062 tors. eta vs tors. theta energy: -176.720 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1822.773458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.773458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.106945 (E_RNA) where: Base-Base interactions energy: -1298.664 where: short stacking energy: -521.443 Base-Backbone interact. energy: 2.073 local terms energy: -527.516019 where: bonds (distance) C4'-P energy: -96.152 bonds (distance) P-C4' energy: -83.340 flat angles C4'-P-C4' energy: -115.854 flat angles P-C4'-P energy: -74.369 tors. eta vs tors. theta energy: -157.801 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1776.930198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.930198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.713286 (E_RNA) where: Base-Base interactions energy: -1287.414 where: short stacking energy: -508.136 Base-Backbone interact. energy: -1.525 local terms energy: -488.774290 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -73.286 flat angles C4'-P-C4' energy: -106.745 flat angles P-C4'-P energy: -82.892 tors. eta vs tors. theta energy: -153.566 Dist. restrs. and SS energy: 0.783 (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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1729.007001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.007001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.789714 (E_RNA) where: Base-Base interactions energy: -1228.337 where: short stacking energy: -479.606 Base-Backbone interact. energy: 0.051 local terms energy: -502.504446 where: bonds (distance) C4'-P energy: -80.933 bonds (distance) P-C4' energy: -94.300 flat angles C4'-P-C4' energy: -107.407 flat angles P-C4'-P energy: -67.006 tors. eta vs tors. theta energy: -152.858 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: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1703.982579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.982579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.157669 (E_RNA) where: Base-Base interactions energy: -1214.275 where: short stacking energy: -490.526 Base-Backbone interact. energy: -1.185 local terms energy: -489.697720 where: bonds (distance) C4'-P energy: -81.501 bonds (distance) P-C4' energy: -85.454 flat angles C4'-P-C4' energy: -103.692 flat angles P-C4'-P energy: -62.135 tors. eta vs tors. theta energy: -156.915 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1652.590496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.590496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.024383 (E_RNA) where: Base-Base interactions energy: -1188.745 where: short stacking energy: -464.424 Base-Backbone interact. energy: -2.563 local terms energy: -462.715947 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -87.848 flat angles C4'-P-C4' energy: -96.367 flat angles P-C4'-P energy: -61.057 tors. eta vs tors. theta energy: -146.770 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1667.488608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.488608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.116575 (E_RNA) where: Base-Base interactions energy: -1199.658 where: short stacking energy: -470.424 Base-Backbone interact. energy: -0.402 local terms energy: -470.056867 where: bonds (distance) C4'-P energy: -70.899 bonds (distance) P-C4' energy: -86.080 flat angles C4'-P-C4' energy: -99.365 flat angles P-C4'-P energy: -64.324 tors. eta vs tors. theta energy: -149.390 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1968.797717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.797717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.773439 (E_RNA) where: Base-Base interactions energy: -1396.573 where: short stacking energy: -572.109 Base-Backbone interact. energy: -0.982 local terms energy: -572.217880 where: bonds (distance) C4'-P energy: -95.077 bonds (distance) P-C4' energy: -100.708 flat angles C4'-P-C4' energy: -120.548 flat angles P-C4'-P energy: -82.711 tors. eta vs tors. theta energy: -173.174 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1900.803898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.803898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.850723 (E_RNA) where: Base-Base interactions energy: -1366.629 where: short stacking energy: -558.923 Base-Backbone interact. energy: -0.797 local terms energy: -534.424772 where: bonds (distance) C4'-P energy: -91.176 bonds (distance) P-C4' energy: -83.965 flat angles C4'-P-C4' energy: -117.992 flat angles P-C4'-P energy: -77.001 tors. eta vs tors. theta energy: -164.290 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1899.458170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.458170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.285718 (E_RNA) where: Base-Base interactions energy: -1341.814 where: short stacking energy: -550.054 Base-Backbone interact. energy: -0.829 local terms energy: -557.642102 where: bonds (distance) C4'-P energy: -93.677 bonds (distance) P-C4' energy: -90.720 flat angles C4'-P-C4' energy: -119.124 flat angles P-C4'-P energy: -83.362 tors. eta vs tors. theta energy: -170.759 Dist. restrs. and SS energy: 0.828 (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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1870.706026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.706026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.844218 (E_RNA) where: Base-Base interactions energy: -1349.649 where: short stacking energy: -541.197 Base-Backbone interact. energy: -1.549 local terms energy: -520.645805 where: bonds (distance) C4'-P energy: -78.001 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -106.395 flat angles P-C4'-P energy: -73.467 tors. eta vs tors. theta energy: -174.510 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1807.255598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.255598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.521832 (E_RNA) where: Base-Base interactions energy: -1301.221 where: short stacking energy: -510.813 Base-Backbone interact. energy: -0.603 local terms energy: -506.698669 where: bonds (distance) C4'-P energy: -91.440 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -108.763 flat angles P-C4'-P energy: -67.040 tors. eta vs tors. theta energy: -158.441 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1762.487529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.487529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.856220 (E_RNA) where: Base-Base interactions energy: -1277.912 where: short stacking energy: -512.590 Base-Backbone interact. energy: 0.607 local terms energy: -486.550642 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -88.483 flat angles C4'-P-C4' energy: -109.639 flat angles P-C4'-P energy: -77.000 tors. eta vs tors. theta energy: -144.681 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1719.085900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.085900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.287876 (E_RNA) where: Base-Base interactions energy: -1238.192 where: short stacking energy: -490.118 Base-Backbone interact. energy: 1.408 local terms energy: -484.503774 where: bonds (distance) C4'-P energy: -84.068 bonds (distance) P-C4' energy: -103.903 flat angles C4'-P-C4' energy: -101.786 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -144.377 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1696.401812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.401812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.929263 (E_RNA) where: Base-Base interactions energy: -1230.517 where: short stacking energy: -483.228 Base-Backbone interact. energy: -0.363 local terms energy: -468.048880 where: bonds (distance) C4'-P energy: -91.918 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -98.693 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -144.601 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1648.690471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.690471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.954746 (E_RNA) where: Base-Base interactions energy: -1204.406 where: short stacking energy: -466.740 Base-Backbone interact. energy: 3.372 local terms energy: -448.921223 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -69.801 flat angles C4'-P-C4' energy: -97.842 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -152.581 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1651.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.637092 (E_RNA) where: Base-Base interactions energy: -1176.389 where: short stacking energy: -449.097 Base-Backbone interact. energy: -0.132 local terms energy: -478.115931 where: bonds (distance) C4'-P energy: -84.576 bonds (distance) P-C4' energy: -81.496 flat angles C4'-P-C4' energy: -91.731 flat angles P-C4'-P energy: -70.228 tors. eta vs tors. theta energy: -150.085 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1962.163534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.163534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.758725 (E_RNA) where: Base-Base interactions energy: -1396.375 where: short stacking energy: -582.641 Base-Backbone interact. energy: 1.869 local terms energy: -569.252136 where: bonds (distance) C4'-P energy: -99.072 bonds (distance) P-C4' energy: -95.438 flat angles C4'-P-C4' energy: -115.682 flat angles P-C4'-P energy: -83.276 tors. eta vs tors. theta energy: -175.784 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1911.785448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.785448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.746944 (E_RNA) where: Base-Base interactions energy: -1377.540 where: short stacking energy: -559.649 Base-Backbone interact. energy: -0.900 local terms energy: -534.306480 where: bonds (distance) C4'-P energy: -80.695 bonds (distance) P-C4' energy: -97.696 flat angles C4'-P-C4' energy: -107.280 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -177.482 Dist. restrs. and SS energy: 0.961 (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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1911.808188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.808188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.949318 (E_RNA) where: Base-Base interactions energy: -1357.882 where: short stacking energy: -568.525 Base-Backbone interact. energy: -0.911 local terms energy: -554.155995 where: bonds (distance) C4'-P energy: -89.110 bonds (distance) P-C4' energy: -100.137 flat angles C4'-P-C4' energy: -114.225 flat angles P-C4'-P energy: -82.183 tors. eta vs tors. theta energy: -168.502 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1843.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.165551 (E_RNA) where: Base-Base interactions energy: -1329.292 where: short stacking energy: -541.515 Base-Backbone interact. energy: -0.838 local terms energy: -514.034972 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -109.873 flat angles P-C4'-P energy: -92.364 tors. eta vs tors. theta energy: -166.804 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1779.856098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.856098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.777605 (E_RNA) where: Base-Base interactions energy: -1280.485 where: short stacking energy: -508.202 Base-Backbone interact. energy: -1.432 local terms energy: -499.860927 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -81.053 flat angles C4'-P-C4' energy: -110.784 flat angles P-C4'-P energy: -72.182 tors. eta vs tors. theta energy: -156.443 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1772.310018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.310018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.917146 (E_RNA) where: Base-Base interactions energy: -1281.607 where: short stacking energy: -519.874 Base-Backbone interact. energy: -1.130 local terms energy: -491.180150 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -70.503 flat angles C4'-P-C4' energy: -111.837 flat angles P-C4'-P energy: -66.462 tors. eta vs tors. theta energy: -162.344 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1740.535387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.535387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.671309 (E_RNA) where: Base-Base interactions energy: -1242.967 where: short stacking energy: -488.889 Base-Backbone interact. energy: -0.617 local terms energy: -499.086920 where: bonds (distance) C4'-P energy: -91.207 bonds (distance) P-C4' energy: -93.446 flat angles C4'-P-C4' energy: -99.634 flat angles P-C4'-P energy: -73.082 tors. eta vs tors. theta energy: -141.718 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1700.232454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.232454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.530185 (E_RNA) where: Base-Base interactions energy: -1225.248 where: short stacking energy: -462.891 Base-Backbone interact. energy: -1.187 local terms energy: -475.095896 where: bonds (distance) C4'-P energy: -80.998 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -95.914 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -145.445 Dist. restrs. and SS energy: 1.298 (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: 448 Temperature: 1.300000 Total energy: -1674.523328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.523328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.007930 (E_RNA) where: Base-Base interactions energy: -1232.192 where: short stacking energy: -482.049 Base-Backbone interact. energy: -0.722 local terms energy: -443.093328 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -90.312 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -153.438 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1629.591364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.591364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.694606 (E_RNA) where: Base-Base interactions energy: -1182.358 where: short stacking energy: -464.708 Base-Backbone interact. energy: -1.106 local terms energy: -451.229844 where: bonds (distance) C4'-P energy: -78.410 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -93.952 flat angles P-C4'-P energy: -67.346 tors. eta vs tors. theta energy: -141.719 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1949.931668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.931668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.984312 (E_RNA) where: Base-Base interactions energy: -1395.168 where: short stacking energy: -567.528 Base-Backbone interact. energy: -0.630 local terms energy: -556.185511 where: bonds (distance) C4'-P energy: -93.515 bonds (distance) P-C4' energy: -89.874 flat angles C4'-P-C4' energy: -116.731 flat angles P-C4'-P energy: -81.382 tors. eta vs tors. theta energy: -174.684 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1947.595168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.595168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.646718 (E_RNA) where: Base-Base interactions energy: -1368.732 where: short stacking energy: -555.194 Base-Backbone interact. energy: -0.934 local terms energy: -578.980385 where: bonds (distance) C4'-P energy: -107.200 bonds (distance) P-C4' energy: -102.955 flat angles C4'-P-C4' energy: -115.187 flat angles P-C4'-P energy: -85.334 tors. eta vs tors. theta energy: -168.305 Dist. restrs. and SS energy: 1.052 (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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1889.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.742475 (E_RNA) where: Base-Base interactions energy: -1336.851 where: short stacking energy: -549.568 Base-Backbone interact. energy: -0.857 local terms energy: -553.035134 where: bonds (distance) C4'-P energy: -89.351 bonds (distance) P-C4' energy: -103.568 flat angles C4'-P-C4' energy: -112.314 flat angles P-C4'-P energy: -74.726 tors. eta vs tors. theta energy: -173.076 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1849.389639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.389639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.401684 (E_RNA) where: Base-Base interactions energy: -1322.138 where: short stacking energy: -524.364 Base-Backbone interact. energy: -0.265 local terms energy: -528.998898 where: bonds (distance) C4'-P energy: -77.004 bonds (distance) P-C4' energy: -96.546 flat angles C4'-P-C4' energy: -116.063 flat angles P-C4'-P energy: -75.083 tors. eta vs tors. theta energy: -164.303 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1810.711281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.711281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.554285 (E_RNA) where: Base-Base interactions energy: -1280.745 where: short stacking energy: -518.598 Base-Backbone interact. energy: -1.386 local terms energy: -530.423218 where: bonds (distance) C4'-P energy: -98.414 bonds (distance) P-C4' energy: -86.679 flat angles C4'-P-C4' energy: -108.152 flat angles P-C4'-P energy: -77.659 tors. eta vs tors. theta energy: -159.520 Dist. restrs. and SS energy: 1.843 (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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1774.691696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.691696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.585301 (E_RNA) where: Base-Base interactions energy: -1287.052 where: short stacking energy: -517.438 Base-Backbone interact. energy: -0.372 local terms energy: -488.161888 where: bonds (distance) C4'-P energy: -67.504 bonds (distance) P-C4' energy: -84.556 flat angles C4'-P-C4' energy: -100.892 flat angles P-C4'-P energy: -75.167 tors. eta vs tors. theta energy: -160.043 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1725.347686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.347686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.556079 (E_RNA) where: Base-Base interactions energy: -1252.053 where: short stacking energy: -491.871 Base-Backbone interact. energy: -0.891 local terms energy: -474.611588 where: bonds (distance) C4'-P energy: -78.984 bonds (distance) P-C4' energy: -84.167 flat angles C4'-P-C4' energy: -99.516 flat angles P-C4'-P energy: -60.503 tors. eta vs tors. theta energy: -151.441 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1710.981960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.981960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.375793 (E_RNA) where: Base-Base interactions energy: -1224.895 where: short stacking energy: -474.516 Base-Backbone interact. energy: -0.249 local terms energy: -487.231631 where: bonds (distance) C4'-P energy: -87.644 bonds (distance) P-C4' energy: -74.719 flat angles C4'-P-C4' energy: -104.523 flat angles P-C4'-P energy: -66.122 tors. eta vs tors. theta energy: -154.224 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1697.940079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.940079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.876473 (E_RNA) where: Base-Base interactions energy: -1229.785 where: short stacking energy: -486.609 Base-Backbone interact. energy: 1.023 local terms energy: -472.114432 where: bonds (distance) C4'-P energy: -85.398 bonds (distance) P-C4' energy: -80.362 flat angles C4'-P-C4' energy: -86.436 flat angles P-C4'-P energy: -73.052 tors. eta vs tors. theta energy: -146.866 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1624.526081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.526081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.315343 (E_RNA) where: Base-Base interactions energy: -1200.609 where: short stacking energy: -466.382 Base-Backbone interact. energy: -0.684 local terms energy: -426.022132 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -82.698 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -142.482 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1958.057994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.057994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.736837 (E_RNA) where: Base-Base interactions energy: -1396.094 where: short stacking energy: -561.951 Base-Backbone interact. energy: 0.283 local terms energy: -562.925574 where: bonds (distance) C4'-P energy: -92.553 bonds (distance) P-C4' energy: -94.982 flat angles C4'-P-C4' energy: -114.558 flat angles P-C4'-P energy: -84.827 tors. eta vs tors. theta energy: -176.005 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1916.836501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.836501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.797972 (E_RNA) where: Base-Base interactions energy: -1361.875 where: short stacking energy: -532.689 Base-Backbone interact. energy: -1.318 local terms energy: -554.604855 where: bonds (distance) C4'-P energy: -100.370 bonds (distance) P-C4' energy: -93.890 flat angles C4'-P-C4' energy: -116.965 flat angles P-C4'-P energy: -77.251 tors. eta vs tors. theta energy: -166.129 Dist. restrs. and SS energy: 0.961 (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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1894.571569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.571569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.707507 (E_RNA) where: Base-Base interactions energy: -1354.830 where: short stacking energy: -559.897 Base-Backbone interact. energy: -1.690 local terms energy: -539.187457 where: bonds (distance) C4'-P energy: -89.684 bonds (distance) P-C4' energy: -93.630 flat angles C4'-P-C4' energy: -105.072 flat angles P-C4'-P energy: -79.704 tors. eta vs tors. theta energy: -171.097 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1862.334200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.334200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.600626 (E_RNA) where: Base-Base interactions energy: -1318.812 where: short stacking energy: -531.211 Base-Backbone interact. energy: 1.023 local terms energy: -545.812004 where: bonds (distance) C4'-P energy: -104.009 bonds (distance) P-C4' energy: -84.580 flat angles C4'-P-C4' energy: -108.099 flat angles P-C4'-P energy: -82.937 tors. eta vs tors. theta energy: -166.186 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1830.382983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.382983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.879190 (E_RNA) where: Base-Base interactions energy: -1323.562 where: short stacking energy: -536.567 Base-Backbone interact. energy: 2.543 local terms energy: -510.860554 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -89.708 flat angles C4'-P-C4' energy: -108.933 flat angles P-C4'-P energy: -81.317 tors. eta vs tors. theta energy: -161.860 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1782.343664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.343664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.856236 (E_RNA) where: Base-Base interactions energy: -1264.232 where: short stacking energy: -513.349 Base-Backbone interact. energy: 0.270 local terms energy: -519.893924 where: bonds (distance) C4'-P energy: -79.814 bonds (distance) P-C4' energy: -96.322 flat angles C4'-P-C4' energy: -110.726 flat angles P-C4'-P energy: -68.823 tors. eta vs tors. theta energy: -164.209 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1755.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.228089 (E_RNA) where: Base-Base interactions energy: -1246.055 where: short stacking energy: -493.814 Base-Backbone interact. energy: 2.446 local terms energy: -512.619056 where: bonds (distance) C4'-P energy: -94.142 bonds (distance) P-C4' energy: -83.450 flat angles C4'-P-C4' energy: -106.567 flat angles P-C4'-P energy: -76.019 tors. eta vs tors. theta energy: -152.440 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1723.793260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.793260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.878085 (E_RNA) where: Base-Base interactions energy: -1267.939 where: short stacking energy: -507.942 Base-Backbone interact. energy: -0.915 local terms energy: -456.024555 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -71.397 flat angles C4'-P-C4' energy: -96.145 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -161.343 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1673.206624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.206624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.356721 (E_RNA) where: Base-Base interactions energy: -1207.528 where: short stacking energy: -467.109 Base-Backbone interact. energy: -1.904 local terms energy: -465.924375 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -82.009 flat angles C4'-P-C4' energy: -107.110 flat angles P-C4'-P energy: -73.300 tors. eta vs tors. theta energy: -145.833 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1636.389668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.389668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.531170 (E_RNA) where: Base-Base interactions energy: -1184.045 where: short stacking energy: -480.841 Base-Backbone interact. energy: -2.114 local terms energy: -452.371932 where: bonds (distance) C4'-P energy: -77.143 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -95.838 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -150.545 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1943.657741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.657741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.681597 (E_RNA) where: Base-Base interactions energy: -1383.558 where: short stacking energy: -563.144 Base-Backbone interact. energy: -1.202 local terms energy: -559.921222 where: bonds (distance) C4'-P energy: -88.513 bonds (distance) P-C4' energy: -100.952 flat angles C4'-P-C4' energy: -117.811 flat angles P-C4'-P energy: -83.568 tors. eta vs tors. theta energy: -169.078 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1919.720563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.720563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.708215 (E_RNA) where: Base-Base interactions energy: -1366.496 where: short stacking energy: -553.454 Base-Backbone interact. energy: -0.646 local terms energy: -553.566613 where: bonds (distance) C4'-P energy: -89.373 bonds (distance) P-C4' energy: -96.574 flat angles C4'-P-C4' energy: -107.867 flat angles P-C4'-P energy: -84.196 tors. eta vs tors. theta energy: -175.557 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1888.047441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.047441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.383489 (E_RNA) where: Base-Base interactions energy: -1361.045 where: short stacking energy: -548.970 Base-Backbone interact. energy: 0.410 local terms energy: -528.748057 where: bonds (distance) C4'-P energy: -85.888 bonds (distance) P-C4' energy: -84.294 flat angles C4'-P-C4' energy: -109.974 flat angles P-C4'-P energy: -78.186 tors. eta vs tors. theta energy: -170.406 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1869.356893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.356893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.133595 (E_RNA) where: Base-Base interactions energy: -1321.554 where: short stacking energy: -542.139 Base-Backbone interact. energy: -0.703 local terms energy: -548.876068 where: bonds (distance) C4'-P energy: -83.899 bonds (distance) P-C4' energy: -89.636 flat angles C4'-P-C4' energy: -116.877 flat angles P-C4'-P energy: -86.565 tors. eta vs tors. theta energy: -171.899 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1801.207316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.207316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.471767 (E_RNA) where: Base-Base interactions energy: -1282.289 where: short stacking energy: -513.224 Base-Backbone interact. energy: 3.366 local terms energy: -523.548416 where: bonds (distance) C4'-P energy: -93.655 bonds (distance) P-C4' energy: -90.476 flat angles C4'-P-C4' energy: -109.890 flat angles P-C4'-P energy: -69.033 tors. eta vs tors. theta energy: -160.494 Dist. restrs. and SS energy: 1.264 (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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1797.361903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.361903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.957458 (E_RNA) where: Base-Base interactions energy: -1282.154 where: short stacking energy: -506.727 Base-Backbone interact. energy: -0.100 local terms energy: -516.703764 where: bonds (distance) C4'-P energy: -79.989 bonds (distance) P-C4' energy: -87.067 flat angles C4'-P-C4' energy: -104.783 flat angles P-C4'-P energy: -82.083 tors. eta vs tors. theta energy: -162.781 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1745.652036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.652036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.617547 (E_RNA) where: Base-Base interactions energy: -1251.441 where: short stacking energy: -504.015 Base-Backbone interact. energy: -0.822 local terms energy: -494.353687 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -85.243 flat angles C4'-P-C4' energy: -111.528 flat angles P-C4'-P energy: -80.530 tors. eta vs tors. theta energy: -146.018 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1691.095962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.095962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.010963 (E_RNA) where: Base-Base interactions energy: -1210.795 where: short stacking energy: -477.643 Base-Backbone interact. energy: -2.725 local terms energy: -479.490106 where: bonds (distance) C4'-P energy: -90.067 bonds (distance) P-C4' energy: -74.197 flat angles C4'-P-C4' energy: -94.065 flat angles P-C4'-P energy: -64.692 tors. eta vs tors. theta energy: -156.468 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1650.620719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.620719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.070857 (E_RNA) where: Base-Base interactions energy: -1218.861 where: short stacking energy: -474.258 Base-Backbone interact. energy: -0.405 local terms energy: -432.804846 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -147.810 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1625.618106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.618106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.165843 (E_RNA) where: Base-Base interactions energy: -1167.344 where: short stacking energy: -443.895 Base-Backbone interact. energy: 1.496 local terms energy: -461.317633 where: bonds (distance) C4'-P energy: -83.085 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -102.167 flat angles P-C4'-P energy: -65.730 tors. eta vs tors. theta energy: -143.091 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1956.772761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.772761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.881987 (E_RNA) where: Base-Base interactions energy: -1376.027 where: short stacking energy: -564.819 Base-Backbone interact. energy: -0.891 local terms energy: -580.963492 where: bonds (distance) C4'-P energy: -98.472 bonds (distance) P-C4' energy: -89.212 flat angles C4'-P-C4' energy: -120.292 flat angles P-C4'-P energy: -90.447 tors. eta vs tors. theta energy: -182.541 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1918.504072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.504072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.390891 (E_RNA) where: Base-Base interactions energy: -1352.863 where: short stacking energy: -544.334 Base-Backbone interact. energy: 2.150 local terms energy: -569.678061 where: bonds (distance) C4'-P energy: -100.056 bonds (distance) P-C4' energy: -101.906 flat angles C4'-P-C4' energy: -110.466 flat angles P-C4'-P energy: -81.871 tors. eta vs tors. theta energy: -175.379 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1897.655983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.655983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.850338 (E_RNA) where: Base-Base interactions energy: -1341.763 where: short stacking energy: -545.757 Base-Backbone interact. energy: 2.365 local terms energy: -559.452593 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -96.262 flat angles C4'-P-C4' energy: -107.325 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -177.340 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1860.206488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.206488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.937645 (E_RNA) where: Base-Base interactions energy: -1346.069 where: short stacking energy: -551.730 Base-Backbone interact. energy: 0.723 local terms energy: -516.591660 where: bonds (distance) C4'-P energy: -87.324 bonds (distance) P-C4' energy: -83.942 flat angles C4'-P-C4' energy: -105.705 flat angles P-C4'-P energy: -76.987 tors. eta vs tors. theta energy: -162.634 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1797.568320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.568320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.958440 (E_RNA) where: Base-Base interactions energy: -1304.221 where: short stacking energy: -517.554 Base-Backbone interact. energy: 1.631 local terms energy: -496.368450 where: bonds (distance) C4'-P energy: -76.702 bonds (distance) P-C4' energy: -85.711 flat angles C4'-P-C4' energy: -104.152 flat angles P-C4'-P energy: -70.114 tors. eta vs tors. theta energy: -159.690 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1792.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.454461 (E_RNA) where: Base-Base interactions energy: -1286.596 where: short stacking energy: -509.338 Base-Backbone interact. energy: -2.051 local terms energy: -505.807077 where: bonds (distance) C4'-P energy: -94.581 bonds (distance) P-C4' energy: -86.655 flat angles C4'-P-C4' energy: -96.866 flat angles P-C4'-P energy: -64.817 tors. eta vs tors. theta energy: -162.888 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1721.967938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.967938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.928251 (E_RNA) where: Base-Base interactions energy: -1247.816 where: short stacking energy: -498.096 Base-Backbone interact. energy: -0.871 local terms energy: -474.241202 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -84.655 flat angles C4'-P-C4' energy: -98.949 flat angles P-C4'-P energy: -74.789 tors. eta vs tors. theta energy: -155.258 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1729.082137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.082137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.937441 (E_RNA) where: Base-Base interactions energy: -1235.863 where: short stacking energy: -483.571 Base-Backbone interact. energy: -0.707 local terms energy: -494.366796 where: bonds (distance) C4'-P energy: -93.312 bonds (distance) P-C4' energy: -81.871 flat angles C4'-P-C4' energy: -94.455 flat angles P-C4'-P energy: -77.258 tors. eta vs tors. theta energy: -147.471 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1703.248519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.248519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.690461 (E_RNA) where: Base-Base interactions energy: -1218.473 where: short stacking energy: -479.343 Base-Backbone interact. energy: 0.941 local terms energy: -487.159065 where: bonds (distance) C4'-P energy: -78.763 bonds (distance) P-C4' energy: -96.921 flat angles C4'-P-C4' energy: -99.783 flat angles P-C4'-P energy: -61.391 tors. eta vs tors. theta energy: -150.300 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1662.154113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.154113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.723505 (E_RNA) where: Base-Base interactions energy: -1194.570 where: short stacking energy: -476.571 Base-Backbone interact. energy: -0.445 local terms energy: -468.708493 where: bonds (distance) C4'-P energy: -93.683 bonds (distance) P-C4' energy: -72.866 flat angles C4'-P-C4' energy: -99.194 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -151.628 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1943.756639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.756639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.226879 (E_RNA) where: Base-Base interactions energy: -1382.967 where: short stacking energy: -550.619 Base-Backbone interact. energy: -0.278 local terms energy: -561.982105 where: bonds (distance) C4'-P energy: -93.503 bonds (distance) P-C4' energy: -100.091 flat angles C4'-P-C4' energy: -115.326 flat angles P-C4'-P energy: -84.046 tors. eta vs tors. theta energy: -169.016 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: 453 Temperature: 0.950000 Total energy: -1929.679480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.679480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.524805 (E_RNA) where: Base-Base interactions energy: -1357.218 where: short stacking energy: -555.617 Base-Backbone interact. energy: 0.766 local terms energy: -574.073668 where: bonds (distance) C4'-P energy: -99.194 bonds (distance) P-C4' energy: -104.269 flat angles C4'-P-C4' energy: -117.553 flat angles P-C4'-P energy: -84.078 tors. eta vs tors. theta energy: -168.980 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1906.768026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.768026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.384897 (E_RNA) where: Base-Base interactions energy: -1368.675 where: short stacking energy: -558.752 Base-Backbone interact. energy: -0.808 local terms energy: -537.901852 where: bonds (distance) C4'-P energy: -91.190 bonds (distance) P-C4' energy: -91.678 flat angles C4'-P-C4' energy: -107.888 flat angles P-C4'-P energy: -77.254 tors. eta vs tors. theta energy: -169.892 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1875.195087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.195087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.739891 (E_RNA) where: Base-Base interactions energy: -1332.844 where: short stacking energy: -535.090 Base-Backbone interact. energy: -3.172 local terms energy: -540.723306 where: bonds (distance) C4'-P energy: -84.461 bonds (distance) P-C4' energy: -99.499 flat angles C4'-P-C4' energy: -114.786 flat angles P-C4'-P energy: -81.339 tors. eta vs tors. theta energy: -160.639 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1778.663819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.663819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.284995 (E_RNA) where: Base-Base interactions energy: -1284.855 where: short stacking energy: -501.444 Base-Backbone interact. energy: 1.332 local terms energy: -496.762430 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -84.400 flat angles C4'-P-C4' energy: -109.786 flat angles P-C4'-P energy: -76.641 tors. eta vs tors. theta energy: -151.453 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1777.644395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.644395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.212771 (E_RNA) where: Base-Base interactions energy: -1260.914 where: short stacking energy: -498.451 Base-Backbone interact. energy: -0.167 local terms energy: -519.131544 where: bonds (distance) C4'-P energy: -90.267 bonds (distance) P-C4' energy: -87.264 flat angles C4'-P-C4' energy: -107.513 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -158.690 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1764.971684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.971684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.143580 (E_RNA) where: Base-Base interactions energy: -1262.034 where: short stacking energy: -490.921 Base-Backbone interact. energy: -0.964 local terms energy: -503.145076 where: bonds (distance) C4'-P energy: -81.277 bonds (distance) P-C4' energy: -79.871 flat angles C4'-P-C4' energy: -101.579 flat angles P-C4'-P energy: -75.575 tors. eta vs tors. theta energy: -164.843 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1678.902884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.902884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.137865 (E_RNA) where: Base-Base interactions energy: -1223.543 where: short stacking energy: -481.003 Base-Backbone interact. energy: -1.753 local terms energy: -455.841031 where: bonds (distance) C4'-P energy: -67.985 bonds (distance) P-C4' energy: -74.317 flat angles C4'-P-C4' energy: -100.535 flat angles P-C4'-P energy: -62.258 tors. eta vs tors. theta energy: -150.746 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1673.462891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.462891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.146078 (E_RNA) where: Base-Base interactions energy: -1205.945 where: short stacking energy: -464.132 Base-Backbone interact. energy: -0.396 local terms energy: -468.804603 where: bonds (distance) C4'-P energy: -70.170 bonds (distance) P-C4' energy: -83.669 flat angles C4'-P-C4' energy: -98.266 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -141.986 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1621.881448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.881448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.142757 (E_RNA) where: Base-Base interactions energy: -1184.422 where: short stacking energy: -475.777 Base-Backbone interact. energy: -0.140 local terms energy: -439.581066 where: bonds (distance) C4'-P energy: -78.913 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -79.763 flat angles P-C4'-P energy: -62.508 tors. eta vs tors. theta energy: -150.226 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1963.585492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.585492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.962038 (E_RNA) where: Base-Base interactions energy: -1385.117 where: short stacking energy: -577.803 Base-Backbone interact. energy: -2.014 local terms energy: -577.830405 where: bonds (distance) C4'-P energy: -99.448 bonds (distance) P-C4' energy: -103.809 flat angles C4'-P-C4' energy: -117.270 flat angles P-C4'-P energy: -75.724 tors. eta vs tors. theta energy: -181.581 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1916.513031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.513031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.060885 (E_RNA) where: Base-Base interactions energy: -1348.268 where: short stacking energy: -552.825 Base-Backbone interact. energy: -0.119 local terms energy: -569.674528 where: bonds (distance) C4'-P energy: -101.201 bonds (distance) P-C4' energy: -96.526 flat angles C4'-P-C4' energy: -116.147 flat angles P-C4'-P energy: -78.558 tors. eta vs tors. theta energy: -177.243 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1882.208390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.208390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.036770 (E_RNA) where: Base-Base interactions energy: -1340.446 where: short stacking energy: -546.929 Base-Backbone interact. energy: -0.340 local terms energy: -542.250512 where: bonds (distance) C4'-P energy: -90.943 bonds (distance) P-C4' energy: -97.003 flat angles C4'-P-C4' energy: -108.759 flat angles P-C4'-P energy: -78.743 tors. eta vs tors. theta energy: -166.803 Dist. restrs. and SS energy: 0.828 (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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1837.216605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.216605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.223235 (E_RNA) where: Base-Base interactions energy: -1302.427 where: short stacking energy: -512.366 Base-Backbone interact. energy: -0.192 local terms energy: -535.604685 where: bonds (distance) C4'-P energy: -90.201 bonds (distance) P-C4' energy: -94.896 flat angles C4'-P-C4' energy: -101.408 flat angles P-C4'-P energy: -87.213 tors. eta vs tors. theta energy: -161.886 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1805.034721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.034721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.410652 (E_RNA) where: Base-Base interactions energy: -1291.232 where: short stacking energy: -508.461 Base-Backbone interact. energy: -1.444 local terms energy: -513.734415 where: bonds (distance) C4'-P energy: -82.235 bonds (distance) P-C4' energy: -85.958 flat angles C4'-P-C4' energy: -107.414 flat angles P-C4'-P energy: -79.983 tors. eta vs tors. theta energy: -158.145 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1753.748327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.748327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.470823 (E_RNA) where: Base-Base interactions energy: -1265.771 where: short stacking energy: -511.607 Base-Backbone interact. energy: -0.167 local terms energy: -488.532479 where: bonds (distance) C4'-P energy: -85.341 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -103.645 flat angles P-C4'-P energy: -75.510 tors. eta vs tors. theta energy: -153.016 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1700.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.764285 (E_RNA) where: Base-Base interactions energy: -1227.971 where: short stacking energy: -489.642 Base-Backbone interact. energy: 1.936 local terms energy: -476.729332 where: bonds (distance) C4'-P energy: -80.050 bonds (distance) P-C4' energy: -88.081 flat angles C4'-P-C4' energy: -103.490 flat angles P-C4'-P energy: -63.935 tors. eta vs tors. theta energy: -141.174 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1738.653273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.653273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.035275 (E_RNA) where: Base-Base interactions energy: -1261.001 where: short stacking energy: -498.409 Base-Backbone interact. energy: -0.043 local terms energy: -478.990433 where: bonds (distance) C4'-P energy: -69.214 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -97.596 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -164.819 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1679.153411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.153411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.418595 (E_RNA) where: Base-Base interactions energy: -1224.650 where: short stacking energy: -472.507 Base-Backbone interact. energy: -0.991 local terms energy: -456.778041 where: bonds (distance) C4'-P energy: -91.666 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -97.826 flat angles P-C4'-P energy: -68.906 tors. eta vs tors. theta energy: -152.863 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1613.495493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.495493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.359818 (E_RNA) where: Base-Base interactions energy: -1175.075 where: short stacking energy: -451.763 Base-Backbone interact. energy: 0.065 local terms energy: -441.350385 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -76.696 flat angles C4'-P-C4' energy: -106.276 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -146.605 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1965.349096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.349096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.149644 (E_RNA) where: Base-Base interactions energy: -1389.642 where: short stacking energy: -573.729 Base-Backbone interact. energy: -0.966 local terms energy: -575.541787 where: bonds (distance) C4'-P energy: -102.452 bonds (distance) P-C4' energy: -88.251 flat angles C4'-P-C4' energy: -124.877 flat angles P-C4'-P energy: -77.757 tors. eta vs tors. theta energy: -182.205 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1916.522096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.522096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.807433 (E_RNA) where: Base-Base interactions energy: -1355.209 where: short stacking energy: -543.915 Base-Backbone interact. energy: -0.833 local terms energy: -561.766016 where: bonds (distance) C4'-P energy: -91.566 bonds (distance) P-C4' energy: -96.327 flat angles C4'-P-C4' energy: -112.896 flat angles P-C4'-P energy: -89.677 tors. eta vs tors. theta energy: -171.299 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1872.994214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.994214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.688947 (E_RNA) where: Base-Base interactions energy: -1338.213 where: short stacking energy: -553.898 Base-Backbone interact. energy: 0.419 local terms energy: -536.894316 where: bonds (distance) C4'-P energy: -88.894 bonds (distance) P-C4' energy: -97.405 flat angles C4'-P-C4' energy: -111.506 flat angles P-C4'-P energy: -75.078 tors. eta vs tors. theta energy: -164.010 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1843.809831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.809831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.392173 (E_RNA) where: Base-Base interactions energy: -1321.206 where: short stacking energy: -543.727 Base-Backbone interact. energy: -0.912 local terms energy: -523.274336 where: bonds (distance) C4'-P energy: -86.511 bonds (distance) P-C4' energy: -82.967 flat angles C4'-P-C4' energy: -109.546 flat angles P-C4'-P energy: -71.122 tors. eta vs tors. theta energy: -173.129 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1800.571673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.571673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.715683 (E_RNA) where: Base-Base interactions energy: -1286.097 where: short stacking energy: -515.521 Base-Backbone interact. energy: -0.075 local terms energy: -515.543165 where: bonds (distance) C4'-P energy: -90.548 bonds (distance) P-C4' energy: -90.239 flat angles C4'-P-C4' energy: -103.194 flat angles P-C4'-P energy: -75.964 tors. eta vs tors. theta energy: -155.599 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1766.669756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.669756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.872159 (E_RNA) where: Base-Base interactions energy: -1246.542 where: short stacking energy: -488.911 Base-Backbone interact. energy: -0.296 local terms energy: -521.034081 where: bonds (distance) C4'-P energy: -91.539 bonds (distance) P-C4' energy: -101.063 flat angles C4'-P-C4' energy: -106.504 flat angles P-C4'-P energy: -76.635 tors. eta vs tors. theta energy: -145.293 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1714.870482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.057097 (E_RNA) where: Base-Base interactions energy: -1248.514 where: short stacking energy: -498.973 Base-Backbone interact. energy: -0.772 local terms energy: -467.771062 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -73.004 flat angles C4'-P-C4' energy: -107.487 flat angles P-C4'-P energy: -68.295 tors. eta vs tors. theta energy: -148.936 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1708.240111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.240111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.159597 (E_RNA) where: Base-Base interactions energy: -1219.695 where: short stacking energy: -486.001 Base-Backbone interact. energy: 1.541 local terms energy: -492.004957 where: bonds (distance) C4'-P energy: -73.097 bonds (distance) P-C4' energy: -88.060 flat angles C4'-P-C4' energy: -102.950 flat angles P-C4'-P energy: -68.983 tors. eta vs tors. theta energy: -158.915 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1666.111967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.111967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.740412 (E_RNA) where: Base-Base interactions energy: -1201.048 where: short stacking energy: -474.954 Base-Backbone interact. energy: -0.513 local terms energy: -467.179468 where: bonds (distance) C4'-P energy: -68.158 bonds (distance) P-C4' energy: -74.832 flat angles C4'-P-C4' energy: -102.400 flat angles P-C4'-P energy: -70.182 tors. eta vs tors. theta energy: -151.607 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1619.129601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.355158 (E_RNA) where: Base-Base interactions energy: -1188.398 where: short stacking energy: -471.976 Base-Backbone interact. energy: -1.296 local terms energy: -432.661553 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -98.454 flat angles P-C4'-P energy: -61.789 tors. eta vs tors. theta energy: -151.050 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1974.368087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.368087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.350797 (E_RNA) where: Base-Base interactions energy: -1387.801 where: short stacking energy: -577.325 Base-Backbone interact. energy: -2.060 local terms energy: -585.490203 where: bonds (distance) C4'-P energy: -92.030 bonds (distance) P-C4' energy: -101.624 flat angles C4'-P-C4' energy: -117.568 flat angles P-C4'-P energy: -92.237 tors. eta vs tors. theta energy: -182.031 Dist. restrs. and SS energy: 0.983 (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: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1926.525212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.525212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.891169 (E_RNA) where: Base-Base interactions energy: -1375.502 where: short stacking energy: -561.543 Base-Backbone interact. energy: 4.127 local terms energy: -556.516016 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -93.804 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -84.631 tors. eta vs tors. theta energy: -177.276 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1877.247259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.247259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.312928 (E_RNA) where: Base-Base interactions energy: -1330.730 where: short stacking energy: -540.117 Base-Backbone interact. energy: -1.093 local terms energy: -546.490581 where: bonds (distance) C4'-P energy: -84.826 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -107.935 flat angles P-C4'-P energy: -81.578 tors. eta vs tors. theta energy: -169.076 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1848.601877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.257430 (E_RNA) where: Base-Base interactions energy: -1331.863 where: short stacking energy: -549.773 Base-Backbone interact. energy: -0.402 local terms energy: -516.991969 where: bonds (distance) C4'-P energy: -70.375 bonds (distance) P-C4' energy: -88.233 flat angles C4'-P-C4' energy: -111.653 flat angles P-C4'-P energy: -77.007 tors. eta vs tors. theta energy: -169.724 Dist. restrs. and SS energy: 0.656 (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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1818.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.421648 (E_RNA) where: Base-Base interactions energy: -1294.278 where: short stacking energy: -517.384 Base-Backbone interact. energy: 6.990 local terms energy: -532.133507 where: bonds (distance) C4'-P energy: -86.773 bonds (distance) P-C4' energy: -86.983 flat angles C4'-P-C4' energy: -112.400 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -167.793 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1748.861539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.861539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.990104 (E_RNA) where: Base-Base interactions energy: -1257.763 where: short stacking energy: -501.010 Base-Backbone interact. energy: -1.090 local terms energy: -491.136841 where: bonds (distance) C4'-P energy: -77.096 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -109.710 flat angles P-C4'-P energy: -65.741 tors. eta vs tors. theta energy: -156.939 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1710.256204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.256204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.271655 (E_RNA) where: Base-Base interactions energy: -1244.276 where: short stacking energy: -492.065 Base-Backbone interact. energy: -1.576 local terms energy: -466.419325 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -77.920 flat angles C4'-P-C4' energy: -100.744 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -155.688 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1705.074461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.074461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.943276 (E_RNA) where: Base-Base interactions energy: -1203.500 where: short stacking energy: -469.451 Base-Backbone interact. energy: -1.869 local terms energy: -501.574959 where: bonds (distance) C4'-P energy: -93.374 bonds (distance) P-C4' energy: -80.427 flat angles C4'-P-C4' energy: -104.663 flat angles P-C4'-P energy: -71.211 tors. eta vs tors. theta energy: -151.899 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1691.798597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.798597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.880711 (E_RNA) where: Base-Base interactions energy: -1201.398 where: short stacking energy: -472.243 Base-Backbone interact. energy: 0.257 local terms energy: -492.740509 where: bonds (distance) C4'-P energy: -94.980 bonds (distance) P-C4' energy: -79.121 flat angles C4'-P-C4' energy: -97.575 flat angles P-C4'-P energy: -65.704 tors. eta vs tors. theta energy: -155.361 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1631.105240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.105240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.250118 (E_RNA) where: Base-Base interactions energy: -1204.923 where: short stacking energy: -480.717 Base-Backbone interact. energy: 1.870 local terms energy: -429.196944 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -91.500 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -148.500 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1957.184266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.184266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.886774 (E_RNA) where: Base-Base interactions energy: -1389.767 where: short stacking energy: -570.002 Base-Backbone interact. energy: -1.127 local terms energy: -566.992458 where: bonds (distance) C4'-P energy: -97.319 bonds (distance) P-C4' energy: -98.905 flat angles C4'-P-C4' energy: -115.459 flat angles P-C4'-P energy: -80.113 tors. eta vs tors. theta energy: -175.196 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1927.436500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.436500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.557493 (E_RNA) where: Base-Base interactions energy: -1377.994 where: short stacking energy: -556.136 Base-Backbone interact. energy: -0.675 local terms energy: -549.888425 where: bonds (distance) C4'-P energy: -89.832 bonds (distance) P-C4' energy: -95.904 flat angles C4'-P-C4' energy: -106.840 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: -173.179 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1890.142566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.142566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.439578 (E_RNA) where: Base-Base interactions energy: -1342.463 where: short stacking energy: -562.003 Base-Backbone interact. energy: 0.121 local terms energy: -549.097468 where: bonds (distance) C4'-P energy: -95.978 bonds (distance) P-C4' energy: -89.381 flat angles C4'-P-C4' energy: -113.705 flat angles P-C4'-P energy: -82.103 tors. eta vs tors. theta energy: -167.929 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1856.382720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.382720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.277630 (E_RNA) where: Base-Base interactions energy: -1341.914 where: short stacking energy: -547.230 Base-Backbone interact. energy: -0.675 local terms energy: -514.689094 where: bonds (distance) C4'-P energy: -72.182 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -106.342 flat angles P-C4'-P energy: -74.916 tors. eta vs tors. theta energy: -169.762 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1816.195947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.195947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.016644 (E_RNA) where: Base-Base interactions energy: -1301.581 where: short stacking energy: -528.526 Base-Backbone interact. energy: 1.526 local terms energy: -516.961708 where: bonds (distance) C4'-P energy: -73.562 bonds (distance) P-C4' energy: -78.475 flat angles C4'-P-C4' energy: -119.489 flat angles P-C4'-P energy: -80.924 tors. eta vs tors. theta energy: -164.512 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1750.612949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.612949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.163837 (E_RNA) where: Base-Base interactions energy: -1265.401 where: short stacking energy: -490.985 Base-Backbone interact. energy: -1.396 local terms energy: -485.366590 where: bonds (distance) C4'-P energy: -85.681 bonds (distance) P-C4' energy: -84.986 flat angles C4'-P-C4' energy: -102.425 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -155.526 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1705.492355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.492355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.004777 (E_RNA) where: Base-Base interactions energy: -1213.179 where: short stacking energy: -471.666 Base-Backbone interact. energy: 2.242 local terms energy: -496.067339 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -91.883 flat angles C4'-P-C4' energy: -103.308 flat angles P-C4'-P energy: -74.720 tors. eta vs tors. theta energy: -144.203 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1717.485745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.485745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.369268 (E_RNA) where: Base-Base interactions energy: -1231.659 where: short stacking energy: -498.339 Base-Backbone interact. energy: -1.883 local terms energy: -485.827360 where: bonds (distance) C4'-P energy: -82.275 bonds (distance) P-C4' energy: -81.359 flat angles C4'-P-C4' energy: -93.268 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -163.152 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1675.594082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.594082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.603969 (E_RNA) where: Base-Base interactions energy: -1216.696 where: short stacking energy: -476.843 Base-Backbone interact. energy: -0.940 local terms energy: -458.967480 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -86.688 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -60.398 tors. eta vs tors. theta energy: -156.886 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1632.107712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.107712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.634883 (E_RNA) where: Base-Base interactions energy: -1185.068 where: short stacking energy: -461.921 Base-Backbone interact. energy: -0.065 local terms energy: -449.501899 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -97.583 flat angles P-C4'-P energy: -71.196 tors. eta vs tors. theta energy: -142.289 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1960.283647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.283647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.971472 (E_RNA) where: Base-Base interactions energy: -1376.246 where: short stacking energy: -566.132 Base-Backbone interact. energy: 0.199 local terms energy: -584.924500 where: bonds (distance) C4'-P energy: -100.392 bonds (distance) P-C4' energy: -102.537 flat angles C4'-P-C4' energy: -117.712 flat angles P-C4'-P energy: -90.580 tors. eta vs tors. theta energy: -173.703 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1898.420975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.420975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.241728 (E_RNA) where: Base-Base interactions energy: -1341.527 where: short stacking energy: -553.807 Base-Backbone interact. energy: -0.133 local terms energy: -558.581464 where: bonds (distance) C4'-P energy: -103.311 bonds (distance) P-C4' energy: -98.083 flat angles C4'-P-C4' energy: -116.800 flat angles P-C4'-P energy: -78.265 tors. eta vs tors. theta energy: -162.121 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1896.554470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.554470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.122569 (E_RNA) where: Base-Base interactions energy: -1361.382 where: short stacking energy: -550.875 Base-Backbone interact. energy: -0.134 local terms energy: -536.606141 where: bonds (distance) C4'-P energy: -94.162 bonds (distance) P-C4' energy: -84.165 flat angles C4'-P-C4' energy: -113.709 flat angles P-C4'-P energy: -76.274 tors. eta vs tors. theta energy: -168.297 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1886.614509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.614509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.450922 (E_RNA) where: Base-Base interactions energy: -1360.713 where: short stacking energy: -554.463 Base-Backbone interact. energy: -1.311 local terms energy: -525.426858 where: bonds (distance) C4'-P energy: -84.517 bonds (distance) P-C4' energy: -81.178 flat angles C4'-P-C4' energy: -111.031 flat angles P-C4'-P energy: -75.879 tors. eta vs tors. theta energy: -172.823 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1815.011376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.011376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.717021 (E_RNA) where: Base-Base interactions energy: -1306.248 where: short stacking energy: -521.538 Base-Backbone interact. energy: 1.331 local terms energy: -511.799432 where: bonds (distance) C4'-P energy: -84.771 bonds (distance) P-C4' energy: -80.714 flat angles C4'-P-C4' energy: -105.899 flat angles P-C4'-P energy: -81.062 tors. eta vs tors. theta energy: -159.353 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1747.861453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.861453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.527990 (E_RNA) where: Base-Base interactions energy: -1256.834 where: short stacking energy: -503.985 Base-Backbone interact. energy: 0.496 local terms energy: -493.190426 where: bonds (distance) C4'-P energy: -90.496 bonds (distance) P-C4' energy: -84.175 flat angles C4'-P-C4' energy: -100.423 flat angles P-C4'-P energy: -72.808 tors. eta vs tors. theta energy: -145.288 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1740.478552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.478552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.251023 (E_RNA) where: Base-Base interactions energy: -1242.071 where: short stacking energy: -503.390 Base-Backbone interact. energy: 0.369 local terms energy: -500.548506 where: bonds (distance) C4'-P energy: -95.881 bonds (distance) P-C4' energy: -85.810 flat angles C4'-P-C4' energy: -105.172 flat angles P-C4'-P energy: -63.848 tors. eta vs tors. theta energy: -149.837 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1701.816721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.816721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.344051 (E_RNA) where: Base-Base interactions energy: -1230.910 where: short stacking energy: -479.303 Base-Backbone interact. energy: -0.618 local terms energy: -471.816097 where: bonds (distance) C4'-P energy: -82.576 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -96.488 flat angles P-C4'-P energy: -69.999 tors. eta vs tors. theta energy: -146.021 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1680.887117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.887117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.770459 (E_RNA) where: Base-Base interactions energy: -1199.574 where: short stacking energy: -463.296 Base-Backbone interact. energy: -0.662 local terms energy: -481.534304 where: bonds (distance) C4'-P energy: -88.020 bonds (distance) P-C4' energy: -80.268 flat angles C4'-P-C4' energy: -99.485 flat angles P-C4'-P energy: -66.396 tors. eta vs tors. theta energy: -147.365 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1651.454738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.454738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.032866 (E_RNA) where: Base-Base interactions energy: -1203.070 where: short stacking energy: -480.820 Base-Backbone interact. energy: 0.111 local terms energy: -450.073438 where: bonds (distance) C4'-P energy: -88.108 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -96.032 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -147.717 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1964.339907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.339907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.335250 (E_RNA) where: Base-Base interactions energy: -1388.174 where: short stacking energy: -574.567 Base-Backbone interact. energy: -0.773 local terms energy: -576.388039 where: bonds (distance) C4'-P energy: -93.764 bonds (distance) P-C4' energy: -98.099 flat angles C4'-P-C4' energy: -118.025 flat angles P-C4'-P energy: -88.089 tors. eta vs tors. theta energy: -178.411 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1904.057981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.057981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.073318 (E_RNA) where: Base-Base interactions energy: -1359.263 where: short stacking energy: -544.648 Base-Backbone interact. energy: -1.149 local terms energy: -544.661664 where: bonds (distance) C4'-P energy: -92.259 bonds (distance) P-C4' energy: -100.138 flat angles C4'-P-C4' energy: -117.587 flat angles P-C4'-P energy: -69.790 tors. eta vs tors. theta energy: -164.888 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1884.978116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.978116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.643981 (E_RNA) where: Base-Base interactions energy: -1346.121 where: short stacking energy: -549.339 Base-Backbone interact. energy: -0.608 local terms energy: -538.915158 where: bonds (distance) C4'-P energy: -89.174 bonds (distance) P-C4' energy: -91.475 flat angles C4'-P-C4' energy: -109.541 flat angles P-C4'-P energy: -77.742 tors. eta vs tors. theta energy: -170.984 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1856.923299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.923299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.161864 (E_RNA) where: Base-Base interactions energy: -1324.582 where: short stacking energy: -534.858 Base-Backbone interact. energy: -2.342 local terms energy: -531.237785 where: bonds (distance) C4'-P energy: -83.610 bonds (distance) P-C4' energy: -88.019 flat angles C4'-P-C4' energy: -109.539 flat angles P-C4'-P energy: -80.398 tors. eta vs tors. theta energy: -169.672 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1817.589946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.589946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.147890 (E_RNA) where: Base-Base interactions energy: -1299.261 where: short stacking energy: -522.088 Base-Backbone interact. energy: 1.661 local terms energy: -521.548299 where: bonds (distance) C4'-P energy: -88.743 bonds (distance) P-C4' energy: -91.004 flat angles C4'-P-C4' energy: -107.320 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -153.805 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1744.679162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.679162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.759883 (E_RNA) where: Base-Base interactions energy: -1265.064 where: short stacking energy: -498.674 Base-Backbone interact. energy: 0.521 local terms energy: -482.216753 where: bonds (distance) C4'-P energy: -74.839 bonds (distance) P-C4' energy: -80.277 flat angles C4'-P-C4' energy: -106.844 flat angles P-C4'-P energy: -75.201 tors. eta vs tors. theta energy: -145.057 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1732.783614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.783614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.973862 (E_RNA) where: Base-Base interactions energy: -1236.072 where: short stacking energy: -483.017 Base-Backbone interact. energy: 4.874 local terms energy: -502.775212 where: bonds (distance) C4'-P energy: -91.841 bonds (distance) P-C4' energy: -82.568 flat angles C4'-P-C4' energy: -106.622 flat angles P-C4'-P energy: -70.933 tors. eta vs tors. theta energy: -150.811 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1692.867810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.867810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.325779 (E_RNA) where: Base-Base interactions energy: -1211.164 where: short stacking energy: -478.900 Base-Backbone interact. energy: -1.016 local terms energy: -483.145612 where: bonds (distance) C4'-P energy: -84.426 bonds (distance) P-C4' energy: -82.676 flat angles C4'-P-C4' energy: -92.937 flat angles P-C4'-P energy: -73.072 tors. eta vs tors. theta energy: -150.034 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1663.247844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.247844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.358904 (E_RNA) where: Base-Base interactions energy: -1207.005 where: short stacking energy: -481.205 Base-Backbone interact. energy: -0.398 local terms energy: -457.956136 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -83.831 flat angles C4'-P-C4' energy: -94.929 flat angles P-C4'-P energy: -64.507 tors. eta vs tors. theta energy: -152.157 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1610.636956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.636956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.388509 (E_RNA) where: Base-Base interactions energy: -1179.344 where: short stacking energy: -462.274 Base-Backbone interact. energy: 0.612 local terms energy: -433.656403 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -85.096 flat angles C4'-P-C4' energy: -84.615 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -139.237 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1965.118856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.118856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.041424 (E_RNA) where: Base-Base interactions energy: -1388.231 where: short stacking energy: -568.206 Base-Backbone interact. energy: -1.845 local terms energy: -575.965811 where: bonds (distance) C4'-P energy: -101.260 bonds (distance) P-C4' energy: -100.380 flat angles C4'-P-C4' energy: -115.361 flat angles P-C4'-P energy: -82.297 tors. eta vs tors. theta energy: -176.667 Dist. restrs. and SS energy: 0.923 (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: 460 Temperature: 0.950000 Total energy: -1940.020713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.020713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.687259 (E_RNA) where: Base-Base interactions energy: -1371.486 where: short stacking energy: -552.016 Base-Backbone interact. energy: -1.669 local terms energy: -567.532181 where: bonds (distance) C4'-P energy: -92.290 bonds (distance) P-C4' energy: -94.623 flat angles C4'-P-C4' energy: -116.557 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -174.680 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1850.155409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.155409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.194293 (E_RNA) where: Base-Base interactions energy: -1317.252 where: short stacking energy: -541.773 Base-Backbone interact. energy: -0.522 local terms energy: -533.420269 where: bonds (distance) C4'-P energy: -92.371 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -110.125 flat angles P-C4'-P energy: -80.503 tors. eta vs tors. theta energy: -171.878 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1849.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.124746 (E_RNA) where: Base-Base interactions energy: -1313.403 where: short stacking energy: -515.578 Base-Backbone interact. energy: 0.347 local terms energy: -538.068412 where: bonds (distance) C4'-P energy: -86.793 bonds (distance) P-C4' energy: -91.160 flat angles C4'-P-C4' energy: -109.502 flat angles P-C4'-P energy: -81.266 tors. eta vs tors. theta energy: -169.347 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1790.724216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.724216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.233186 (E_RNA) where: Base-Base interactions energy: -1281.507 where: short stacking energy: -516.857 Base-Backbone interact. energy: -2.052 local terms energy: -508.673880 where: bonds (distance) C4'-P energy: -79.740 bonds (distance) P-C4' energy: -86.487 flat angles C4'-P-C4' energy: -101.776 flat angles P-C4'-P energy: -79.195 tors. eta vs tors. theta energy: -161.476 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1767.619500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.619500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.140552 (E_RNA) where: Base-Base interactions energy: -1270.196 where: short stacking energy: -514.678 Base-Backbone interact. energy: 0.544 local terms energy: -499.488646 where: bonds (distance) C4'-P energy: -87.830 bonds (distance) P-C4' energy: -76.312 flat angles C4'-P-C4' energy: -100.000 flat angles P-C4'-P energy: -74.723 tors. eta vs tors. theta energy: -160.624 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1723.072747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.072747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.752686 (E_RNA) where: Base-Base interactions energy: -1263.728 where: short stacking energy: -497.912 Base-Backbone interact. energy: 0.023 local terms energy: -461.047244 where: bonds (distance) C4'-P energy: -70.559 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -104.772 flat angles P-C4'-P energy: -58.395 tors. eta vs tors. theta energy: -146.913 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1690.381838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.381838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.809370 (E_RNA) where: Base-Base interactions energy: -1234.044 where: short stacking energy: -472.565 Base-Backbone interact. energy: 0.841 local terms energy: -458.605834 where: bonds (distance) C4'-P energy: -78.948 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -94.435 flat angles P-C4'-P energy: -66.179 tors. eta vs tors. theta energy: -148.822 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1638.945547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.945547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.553671 (E_RNA) where: Base-Base interactions energy: -1198.421 where: short stacking energy: -466.505 Base-Backbone interact. energy: -1.516 local terms energy: -441.616755 where: bonds (distance) C4'-P energy: -71.135 bonds (distance) P-C4' energy: -73.260 flat angles C4'-P-C4' energy: -83.860 flat angles P-C4'-P energy: -71.947 tors. eta vs tors. theta energy: -141.414 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1619.286520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.286520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.776962 (E_RNA) where: Base-Base interactions energy: -1165.201 where: short stacking energy: -469.447 Base-Backbone interact. energy: -0.583 local terms energy: -456.992526 where: bonds (distance) C4'-P energy: -69.111 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -105.674 flat angles P-C4'-P energy: -67.238 tors. eta vs tors. theta energy: -143.067 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1942.745940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.745940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.812110 (E_RNA) where: Base-Base interactions energy: -1373.924 where: short stacking energy: -572.979 Base-Backbone interact. energy: -0.885 local terms energy: -569.003085 where: bonds (distance) C4'-P energy: -93.197 bonds (distance) P-C4' energy: -97.675 flat angles C4'-P-C4' energy: -117.810 flat angles P-C4'-P energy: -84.720 tors. eta vs tors. theta energy: -175.601 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1931.123271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.123271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.273179 (E_RNA) where: Base-Base interactions energy: -1370.525 where: short stacking energy: -546.493 Base-Backbone interact. energy: -0.008 local terms energy: -561.739622 where: bonds (distance) C4'-P energy: -93.326 bonds (distance) P-C4' energy: -103.576 flat angles C4'-P-C4' energy: -113.653 flat angles P-C4'-P energy: -79.790 tors. eta vs tors. theta energy: -171.394 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1901.162954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.162954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.018523 (E_RNA) where: Base-Base interactions energy: -1337.473 where: short stacking energy: -552.597 Base-Backbone interact. energy: 0.732 local terms energy: -565.277381 where: bonds (distance) C4'-P energy: -90.683 bonds (distance) P-C4' energy: -99.266 flat angles C4'-P-C4' energy: -121.175 flat angles P-C4'-P energy: -80.158 tors. eta vs tors. theta energy: -173.997 Dist. restrs. and SS energy: 0.856 (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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1824.488277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.488277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.497150 (E_RNA) where: Base-Base interactions energy: -1299.053 where: short stacking energy: -527.239 Base-Backbone interact. energy: -0.263 local terms energy: -526.180707 where: bonds (distance) C4'-P energy: -89.689 bonds (distance) P-C4' energy: -96.993 flat angles C4'-P-C4' energy: -106.539 flat angles P-C4'-P energy: -73.177 tors. eta vs tors. theta energy: -159.783 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1829.874603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.874603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.683028 (E_RNA) where: Base-Base interactions energy: -1298.577 where: short stacking energy: -513.981 Base-Backbone interact. energy: 0.648 local terms energy: -533.753672 where: bonds (distance) C4'-P energy: -89.741 bonds (distance) P-C4' energy: -103.212 flat angles C4'-P-C4' energy: -107.327 flat angles P-C4'-P energy: -67.924 tors. eta vs tors. theta energy: -165.550 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1756.508083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.508083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.429263 (E_RNA) where: Base-Base interactions energy: -1259.538 where: short stacking energy: -498.383 Base-Backbone interact. energy: 2.601 local terms energy: -501.492293 where: bonds (distance) C4'-P energy: -77.978 bonds (distance) P-C4' energy: -86.340 flat angles C4'-P-C4' energy: -105.116 flat angles P-C4'-P energy: -77.229 tors. eta vs tors. theta energy: -154.829 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1738.039633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.039633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.192449 (E_RNA) where: Base-Base interactions energy: -1252.242 where: short stacking energy: -487.961 Base-Backbone interact. energy: -0.954 local terms energy: -485.995564 where: bonds (distance) C4'-P energy: -83.130 bonds (distance) P-C4' energy: -86.673 flat angles C4'-P-C4' energy: -99.153 flat angles P-C4'-P energy: -66.301 tors. eta vs tors. theta energy: -150.739 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1711.393904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.393904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.819892 (E_RNA) where: Base-Base interactions energy: -1211.839 where: short stacking energy: -476.879 Base-Backbone interact. energy: -0.767 local terms energy: -500.213113 where: bonds (distance) C4'-P energy: -83.207 bonds (distance) P-C4' energy: -86.239 flat angles C4'-P-C4' energy: -100.253 flat angles P-C4'-P energy: -78.142 tors. eta vs tors. theta energy: -152.371 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1642.977385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.977385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.114727 (E_RNA) where: Base-Base interactions energy: -1207.302 where: short stacking energy: -472.078 Base-Backbone interact. energy: 1.648 local terms energy: -439.461198 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -78.917 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -70.394 tors. eta vs tors. theta energy: -141.229 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1630.052751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.052751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.874040 (E_RNA) where: Base-Base interactions energy: -1163.456 where: short stacking energy: -470.428 Base-Backbone interact. energy: -1.572 local terms energy: -466.846226 where: bonds (distance) C4'-P energy: -75.743 bonds (distance) P-C4' energy: -76.611 flat angles C4'-P-C4' energy: -100.512 flat angles P-C4'-P energy: -65.615 tors. eta vs tors. theta energy: -148.364 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1947.045856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.045856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.124610 (E_RNA) where: Base-Base interactions energy: -1386.412 where: short stacking energy: -565.267 Base-Backbone interact. energy: 0.417 local terms energy: -562.130398 where: bonds (distance) C4'-P energy: -99.602 bonds (distance) P-C4' energy: -83.224 flat angles C4'-P-C4' energy: -122.329 flat angles P-C4'-P energy: -83.359 tors. eta vs tors. theta energy: -173.615 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1917.829191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.829191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.869539 (E_RNA) where: Base-Base interactions energy: -1374.396 where: short stacking energy: -564.769 Base-Backbone interact. energy: -1.329 local terms energy: -543.145069 where: bonds (distance) C4'-P energy: -91.050 bonds (distance) P-C4' energy: -82.493 flat angles C4'-P-C4' energy: -114.711 flat angles P-C4'-P energy: -80.255 tors. eta vs tors. theta energy: -174.636 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1880.262792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.262792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.399158 (E_RNA) where: Base-Base interactions energy: -1332.274 where: short stacking energy: -537.754 Base-Backbone interact. energy: -0.821 local terms energy: -548.304008 where: bonds (distance) C4'-P energy: -97.260 bonds (distance) P-C4' energy: -89.883 flat angles C4'-P-C4' energy: -118.839 flat angles P-C4'-P energy: -72.022 tors. eta vs tors. theta energy: -170.300 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1809.480345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.480345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.021002 (E_RNA) where: Base-Base interactions energy: -1282.181 where: short stacking energy: -508.252 Base-Backbone interact. energy: -1.241 local terms energy: -527.598559 where: bonds (distance) C4'-P energy: -93.833 bonds (distance) P-C4' energy: -92.226 flat angles C4'-P-C4' energy: -103.854 flat angles P-C4'-P energy: -81.554 tors. eta vs tors. theta energy: -156.131 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1802.966573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.966573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.192075 (E_RNA) where: Base-Base interactions energy: -1300.088 where: short stacking energy: -523.903 Base-Backbone interact. energy: -0.596 local terms energy: -503.507525 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -86.102 flat angles C4'-P-C4' energy: -113.634 flat angles P-C4'-P energy: -77.227 tors. eta vs tors. theta energy: -160.247 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1797.685232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.685232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.185900 (E_RNA) where: Base-Base interactions energy: -1287.319 where: short stacking energy: -529.152 Base-Backbone interact. energy: -0.625 local terms energy: -511.241562 where: bonds (distance) C4'-P energy: -80.863 bonds (distance) P-C4' energy: -79.439 flat angles C4'-P-C4' energy: -103.473 flat angles P-C4'-P energy: -78.005 tors. eta vs tors. theta energy: -169.462 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1719.823855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.823855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.972192 (E_RNA) where: Base-Base interactions energy: -1250.712 where: short stacking energy: -491.278 Base-Backbone interact. energy: -1.088 local terms energy: -470.171438 where: bonds (distance) C4'-P energy: -79.149 bonds (distance) P-C4' energy: -82.327 flat angles C4'-P-C4' energy: -103.725 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -148.944 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1727.744481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.744481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.681580 (E_RNA) where: Base-Base interactions energy: -1219.576 where: short stacking energy: -487.869 Base-Backbone interact. energy: 0.874 local terms energy: -510.979411 where: bonds (distance) C4'-P energy: -84.787 bonds (distance) P-C4' energy: -88.291 flat angles C4'-P-C4' energy: -105.053 flat angles P-C4'-P energy: -72.368 tors. eta vs tors. theta energy: -160.480 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1671.554318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.632155 (E_RNA) where: Base-Base interactions energy: -1212.072 where: short stacking energy: -461.533 Base-Backbone interact. energy: -0.673 local terms energy: -459.886703 where: bonds (distance) C4'-P energy: -76.783 bonds (distance) P-C4' energy: -78.989 flat angles C4'-P-C4' energy: -90.473 flat angles P-C4'-P energy: -64.603 tors. eta vs tors. theta energy: -149.040 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1636.989488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.989488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.321598 (E_RNA) where: Base-Base interactions energy: -1191.616 where: short stacking energy: -444.404 Base-Backbone interact. energy: -0.679 local terms energy: -446.027475 where: bonds (distance) C4'-P energy: -73.250 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -95.447 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -149.721 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1963.868000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.868000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.941770 (E_RNA) where: Base-Base interactions energy: -1382.321 where: short stacking energy: -567.058 Base-Backbone interact. energy: -0.987 local terms energy: -581.634378 where: bonds (distance) C4'-P energy: -105.286 bonds (distance) P-C4' energy: -102.909 flat angles C4'-P-C4' energy: -115.977 flat angles P-C4'-P energy: -83.526 tors. eta vs tors. theta energy: -173.936 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1920.109466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.109466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.081623 (E_RNA) where: Base-Base interactions energy: -1376.054 where: short stacking energy: -548.899 Base-Backbone interact. energy: -1.416 local terms energy: -543.611452 where: bonds (distance) C4'-P energy: -83.491 bonds (distance) P-C4' energy: -95.030 flat angles C4'-P-C4' energy: -115.460 flat angles P-C4'-P energy: -80.421 tors. eta vs tors. theta energy: -169.210 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1888.443375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.443375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.207764 (E_RNA) where: Base-Base interactions energy: -1342.529 where: short stacking energy: -539.780 Base-Backbone interact. energy: -0.642 local terms energy: -546.035976 where: bonds (distance) C4'-P energy: -89.454 bonds (distance) P-C4' energy: -89.036 flat angles C4'-P-C4' energy: -114.476 flat angles P-C4'-P energy: -82.706 tors. eta vs tors. theta energy: -170.363 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1850.817949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.817949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.821058 (E_RNA) where: Base-Base interactions energy: -1318.759 where: short stacking energy: -528.586 Base-Backbone interact. energy: -0.625 local terms energy: -532.437261 where: bonds (distance) C4'-P energy: -101.205 bonds (distance) P-C4' energy: -89.045 flat angles C4'-P-C4' energy: -107.139 flat angles P-C4'-P energy: -74.366 tors. eta vs tors. theta energy: -160.682 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1798.728464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.728464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.075908 (E_RNA) where: Base-Base interactions energy: -1287.853 where: short stacking energy: -525.203 Base-Backbone interact. energy: 2.477 local terms energy: -514.699567 where: bonds (distance) C4'-P energy: -76.442 bonds (distance) P-C4' energy: -96.160 flat angles C4'-P-C4' energy: -106.243 flat angles P-C4'-P energy: -71.125 tors. eta vs tors. theta energy: -164.730 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1792.218448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.218448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.228062 (E_RNA) where: Base-Base interactions energy: -1274.312 where: short stacking energy: -509.884 Base-Backbone interact. energy: -0.630 local terms energy: -519.285490 where: bonds (distance) C4'-P energy: -94.495 bonds (distance) P-C4' energy: -88.978 flat angles C4'-P-C4' energy: -101.875 flat angles P-C4'-P energy: -70.288 tors. eta vs tors. theta energy: -163.650 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1731.006057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.006057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.016923 (E_RNA) where: Base-Base interactions energy: -1259.992 where: short stacking energy: -486.555 Base-Backbone interact. energy: 1.920 local terms energy: -474.944573 where: bonds (distance) C4'-P energy: -80.727 bonds (distance) P-C4' energy: -82.687 flat angles C4'-P-C4' energy: -104.139 flat angles P-C4'-P energy: -63.270 tors. eta vs tors. theta energy: -144.121 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: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1694.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.804911 (E_RNA) where: Base-Base interactions energy: -1225.544 where: short stacking energy: -478.201 Base-Backbone interact. energy: -0.725 local terms energy: -469.535937 where: bonds (distance) C4'-P energy: -79.763 bonds (distance) P-C4' energy: -84.487 flat angles C4'-P-C4' energy: -90.129 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -149.885 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1682.481272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.481272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.351036 (E_RNA) where: Base-Base interactions energy: -1224.624 where: short stacking energy: -482.855 Base-Backbone interact. energy: -0.590 local terms energy: -459.137188 where: bonds (distance) C4'-P energy: -76.728 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -100.895 flat angles P-C4'-P energy: -57.734 tors. eta vs tors. theta energy: -152.357 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1645.401091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.401091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.437144 (E_RNA) where: Base-Base interactions energy: -1200.388 where: short stacking energy: -468.973 Base-Backbone interact. energy: -0.287 local terms energy: -446.762097 where: bonds (distance) C4'-P energy: -76.861 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -97.661 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -146.274 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1961.482324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.482324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.407970 (E_RNA) where: Base-Base interactions energy: -1395.584 where: short stacking energy: -566.058 Base-Backbone interact. energy: -0.998 local terms energy: -565.826059 where: bonds (distance) C4'-P energy: -100.647 bonds (distance) P-C4' energy: -97.363 flat angles C4'-P-C4' energy: -117.757 flat angles P-C4'-P energy: -70.258 tors. eta vs tors. theta energy: -179.801 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1910.440972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.440972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.564406 (E_RNA) where: Base-Base interactions energy: -1368.704 where: short stacking energy: -545.666 Base-Backbone interact. energy: 0.671 local terms energy: -543.531446 where: bonds (distance) C4'-P energy: -94.152 bonds (distance) P-C4' energy: -94.276 flat angles C4'-P-C4' energy: -109.989 flat angles P-C4'-P energy: -82.476 tors. eta vs tors. theta energy: -162.639 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1900.159809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.159809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.338072 (E_RNA) where: Base-Base interactions energy: -1343.295 where: short stacking energy: -550.938 Base-Backbone interact. energy: -0.815 local terms energy: -557.228206 where: bonds (distance) C4'-P energy: -100.513 bonds (distance) P-C4' energy: -101.736 flat angles C4'-P-C4' energy: -106.697 flat angles P-C4'-P energy: -82.517 tors. eta vs tors. theta energy: -165.765 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1844.540905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.540905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.540304 (E_RNA) where: Base-Base interactions energy: -1321.979 where: short stacking energy: -524.583 Base-Backbone interact. energy: 1.342 local terms energy: -524.903101 where: bonds (distance) C4'-P energy: -87.467 bonds (distance) P-C4' energy: -81.103 flat angles C4'-P-C4' energy: -106.578 flat angles P-C4'-P energy: -83.460 tors. eta vs tors. theta energy: -166.295 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1812.594646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.594646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.033370 (E_RNA) where: Base-Base interactions energy: -1291.730 where: short stacking energy: -514.957 Base-Backbone interact. energy: 1.119 local terms energy: -523.422793 where: bonds (distance) C4'-P energy: -82.658 bonds (distance) P-C4' energy: -100.581 flat angles C4'-P-C4' energy: -103.148 flat angles P-C4'-P energy: -77.028 tors. eta vs tors. theta energy: -160.008 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1726.940095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.940095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.936386 (E_RNA) where: Base-Base interactions energy: -1238.490 where: short stacking energy: -494.050 Base-Backbone interact. energy: 0.953 local terms energy: -491.398943 where: bonds (distance) C4'-P energy: -73.675 bonds (distance) P-C4' energy: -68.937 flat angles C4'-P-C4' energy: -112.203 flat angles P-C4'-P energy: -72.779 tors. eta vs tors. theta energy: -163.805 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1721.516758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.516758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.830928 (E_RNA) where: Base-Base interactions energy: -1242.586 where: short stacking energy: -481.656 Base-Backbone interact. energy: 0.217 local terms energy: -480.461817 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -83.745 flat angles C4'-P-C4' energy: -105.231 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -155.992 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1678.562694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.562694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.562978 (E_RNA) where: Base-Base interactions energy: -1192.888 where: short stacking energy: -463.698 Base-Backbone interact. energy: -0.465 local terms energy: -487.210407 where: bonds (distance) C4'-P energy: -81.910 bonds (distance) P-C4' energy: -86.513 flat angles C4'-P-C4' energy: -105.700 flat angles P-C4'-P energy: -66.410 tors. eta vs tors. theta energy: -146.677 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1689.574746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.574746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.086077 (E_RNA) where: Base-Base interactions energy: -1218.664 where: short stacking energy: -494.780 Base-Backbone interact. energy: 2.454 local terms energy: -474.876110 where: bonds (distance) C4'-P energy: -81.924 bonds (distance) P-C4' energy: -80.267 flat angles C4'-P-C4' energy: -105.287 flat angles P-C4'-P energy: -58.248 tors. eta vs tors. theta energy: -149.149 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1643.580518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.580518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.384113 (E_RNA) where: Base-Base interactions energy: -1208.592 where: short stacking energy: -478.512 Base-Backbone interact. energy: 3.233 local terms energy: -441.025187 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -74.908 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -66.232 tors. eta vs tors. theta energy: -152.777 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1958.839124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.839124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.757316 (E_RNA) where: Base-Base interactions energy: -1381.691 where: short stacking energy: -556.739 Base-Backbone interact. energy: -0.502 local terms energy: -577.563576 where: bonds (distance) C4'-P energy: -91.969 bonds (distance) P-C4' energy: -106.719 flat angles C4'-P-C4' energy: -115.751 flat angles P-C4'-P energy: -87.586 tors. eta vs tors. theta energy: -175.539 Dist. restrs. and SS energy: 0.918 (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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1901.091511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.091511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.256525 (E_RNA) where: Base-Base interactions energy: -1338.497 where: short stacking energy: -557.936 Base-Backbone interact. energy: -1.046 local terms energy: -562.713568 where: bonds (distance) C4'-P energy: -94.612 bonds (distance) P-C4' energy: -102.198 flat angles C4'-P-C4' energy: -115.015 flat angles P-C4'-P energy: -83.177 tors. eta vs tors. theta energy: -167.712 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1880.814989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.814989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.862464 (E_RNA) where: Base-Base interactions energy: -1334.567 where: short stacking energy: -529.581 Base-Backbone interact. energy: 2.329 local terms energy: -549.624517 where: bonds (distance) C4'-P energy: -92.945 bonds (distance) P-C4' energy: -99.819 flat angles C4'-P-C4' energy: -111.485 flat angles P-C4'-P energy: -80.071 tors. eta vs tors. theta energy: -165.305 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1835.746098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.746098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.322429 (E_RNA) where: Base-Base interactions energy: -1332.865 where: short stacking energy: -543.543 Base-Backbone interact. energy: -0.174 local terms energy: -504.283748 where: bonds (distance) C4'-P energy: -74.308 bonds (distance) P-C4' energy: -76.610 flat angles C4'-P-C4' energy: -113.446 flat angles P-C4'-P energy: -75.384 tors. eta vs tors. theta energy: -164.536 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1804.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.522575 (E_RNA) where: Base-Base interactions energy: -1270.806 where: short stacking energy: -509.973 Base-Backbone interact. energy: 0.211 local terms energy: -534.927249 where: bonds (distance) C4'-P energy: -88.908 bonds (distance) P-C4' energy: -93.409 flat angles C4'-P-C4' energy: -111.680 flat angles P-C4'-P energy: -77.204 tors. eta vs tors. theta energy: -163.726 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1745.169957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.169957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.211413 (E_RNA) where: Base-Base interactions energy: -1231.010 where: short stacking energy: -504.886 Base-Backbone interact. energy: -0.930 local terms energy: -514.271586 where: bonds (distance) C4'-P energy: -102.072 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -98.997 flat angles P-C4'-P energy: -74.457 tors. eta vs tors. theta energy: -160.886 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1741.045342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.045342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.658034 (E_RNA) where: Base-Base interactions energy: -1253.279 where: short stacking energy: -487.971 Base-Backbone interact. energy: -0.765 local terms energy: -488.613658 where: bonds (distance) C4'-P energy: -75.464 bonds (distance) P-C4' energy: -89.997 flat angles C4'-P-C4' energy: -109.224 flat angles P-C4'-P energy: -63.722 tors. eta vs tors. theta energy: -150.208 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1688.162088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.162088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.782560 (E_RNA) where: Base-Base interactions energy: -1207.410 where: short stacking energy: -466.878 Base-Backbone interact. energy: 3.045 local terms energy: -485.416955 where: bonds (distance) C4'-P energy: -83.875 bonds (distance) P-C4' energy: -93.117 flat angles C4'-P-C4' energy: -104.463 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -144.986 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1695.632476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.632476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.955145 (E_RNA) where: Base-Base interactions energy: -1218.103 where: short stacking energy: -479.869 Base-Backbone interact. energy: -0.081 local terms energy: -479.771605 where: bonds (distance) C4'-P energy: -75.380 bonds (distance) P-C4' energy: -70.161 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -160.085 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1626.352373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.352373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.652443 (E_RNA) where: Base-Base interactions energy: -1213.557 where: short stacking energy: -458.451 Base-Backbone interact. energy: -0.436 local terms energy: -413.659956 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -95.040 flat angles P-C4'-P energy: -55.788 tors. eta vs tors. theta energy: -145.008 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1943.575565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.575565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.778235 (E_RNA) where: Base-Base interactions energy: -1360.336 where: short stacking energy: -554.638 Base-Backbone interact. energy: -1.323 local terms energy: -583.119197 where: bonds (distance) C4'-P energy: -97.040 bonds (distance) P-C4' energy: -109.170 flat angles C4'-P-C4' energy: -119.349 flat angles P-C4'-P energy: -86.362 tors. eta vs tors. theta energy: -171.198 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1942.216499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.216499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.231018 (E_RNA) where: Base-Base interactions energy: -1374.218 where: short stacking energy: -548.941 Base-Backbone interact. energy: -1.212 local terms energy: -567.800658 where: bonds (distance) C4'-P energy: -99.886 bonds (distance) P-C4' energy: -92.869 flat angles C4'-P-C4' energy: -113.966 flat angles P-C4'-P energy: -89.941 tors. eta vs tors. theta energy: -171.139 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1908.502428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.502428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.481089 (E_RNA) where: Base-Base interactions energy: -1348.383 where: short stacking energy: -554.071 Base-Backbone interact. energy: -0.354 local terms energy: -560.744394 where: bonds (distance) C4'-P energy: -98.525 bonds (distance) P-C4' energy: -97.791 flat angles C4'-P-C4' energy: -113.292 flat angles P-C4'-P energy: -71.284 tors. eta vs tors. theta energy: -179.853 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1851.322046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.322046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.207356 (E_RNA) where: Base-Base interactions energy: -1321.580 where: short stacking energy: -529.898 Base-Backbone interact. energy: -0.829 local terms energy: -529.798209 where: bonds (distance) C4'-P energy: -91.826 bonds (distance) P-C4' energy: -88.773 flat angles C4'-P-C4' energy: -106.770 flat angles P-C4'-P energy: -77.771 tors. eta vs tors. theta energy: -164.658 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1840.027287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.027287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.416651 (E_RNA) where: Base-Base interactions energy: -1304.805 where: short stacking energy: -524.407 Base-Backbone interact. energy: -0.162 local terms energy: -536.449914 where: bonds (distance) C4'-P energy: -97.617 bonds (distance) P-C4' energy: -89.034 flat angles C4'-P-C4' energy: -108.286 flat angles P-C4'-P energy: -76.373 tors. eta vs tors. theta energy: -165.140 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1786.303335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.303335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.566750 (E_RNA) where: Base-Base interactions energy: -1287.982 where: short stacking energy: -495.419 Base-Backbone interact. energy: -0.315 local terms energy: -499.269182 where: bonds (distance) C4'-P energy: -75.441 bonds (distance) P-C4' energy: -85.300 flat angles C4'-P-C4' energy: -108.843 flat angles P-C4'-P energy: -72.639 tors. eta vs tors. theta energy: -157.047 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1732.596803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.596803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.131445 (E_RNA) where: Base-Base interactions energy: -1225.608 where: short stacking energy: -487.113 Base-Backbone interact. energy: -0.923 local terms energy: -507.600628 where: bonds (distance) C4'-P energy: -90.696 bonds (distance) P-C4' energy: -80.244 flat angles C4'-P-C4' energy: -103.719 flat angles P-C4'-P energy: -81.626 tors. eta vs tors. theta energy: -151.316 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1696.934041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.934041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.127623 (E_RNA) where: Base-Base interactions energy: -1230.633 where: short stacking energy: -481.299 Base-Backbone interact. energy: 0.828 local terms energy: -468.322213 where: bonds (distance) C4'-P energy: -91.059 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -69.514 tors. eta vs tors. theta energy: -149.370 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1649.117982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.117982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.806148 (E_RNA) where: Base-Base interactions energy: -1188.527 where: short stacking energy: -461.360 Base-Backbone interact. energy: 1.192 local terms energy: -463.471218 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -78.219 flat angles C4'-P-C4' energy: -95.791 flat angles P-C4'-P energy: -74.148 tors. eta vs tors. theta energy: -147.361 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1640.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.023966 (E_RNA) where: Base-Base interactions energy: -1182.490 where: short stacking energy: -457.548 Base-Backbone interact. energy: 4.791 local terms energy: -465.324699 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -77.146 flat angles C4'-P-C4' energy: -101.627 flat angles P-C4'-P energy: -66.880 tors. eta vs tors. theta energy: -151.715 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1930.216471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.216471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.233061 (E_RNA) where: Base-Base interactions energy: -1356.904 where: short stacking energy: -557.269 Base-Backbone interact. energy: -0.356 local terms energy: -573.973767 where: bonds (distance) C4'-P energy: -89.976 bonds (distance) P-C4' energy: -99.237 flat angles C4'-P-C4' energy: -119.620 flat angles P-C4'-P energy: -84.399 tors. eta vs tors. theta energy: -180.742 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1923.261961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.261961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.380165 (E_RNA) where: Base-Base interactions energy: -1386.919 where: short stacking energy: -574.168 Base-Backbone interact. energy: 0.580 local terms energy: -538.041354 where: bonds (distance) C4'-P energy: -85.995 bonds (distance) P-C4' energy: -87.337 flat angles C4'-P-C4' energy: -112.566 flat angles P-C4'-P energy: -74.888 tors. eta vs tors. theta energy: -177.256 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1890.727337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.727337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.036524 (E_RNA) where: Base-Base interactions energy: -1337.768 where: short stacking energy: -550.775 Base-Backbone interact. energy: -1.418 local terms energy: -552.851261 where: bonds (distance) C4'-P energy: -99.669 bonds (distance) P-C4' energy: -91.165 flat angles C4'-P-C4' energy: -114.429 flat angles P-C4'-P energy: -78.651 tors. eta vs tors. theta energy: -168.938 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1844.193515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.193515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.079228 (E_RNA) where: Base-Base interactions energy: -1312.266 where: short stacking energy: -534.795 Base-Backbone interact. energy: -0.872 local terms energy: -531.940883 where: bonds (distance) C4'-P energy: -89.306 bonds (distance) P-C4' energy: -92.951 flat angles C4'-P-C4' energy: -105.074 flat angles P-C4'-P energy: -72.628 tors. eta vs tors. theta energy: -171.981 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1809.680613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.680613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.466443 (E_RNA) where: Base-Base interactions energy: -1314.889 where: short stacking energy: -509.329 Base-Backbone interact. energy: 0.218 local terms energy: -495.795829 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -102.379 flat angles C4'-P-C4' energy: -108.827 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -159.934 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1760.836899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.836899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.228926 (E_RNA) where: Base-Base interactions energy: -1279.162 where: short stacking energy: -517.461 Base-Backbone interact. energy: 0.902 local terms energy: -483.968389 where: bonds (distance) C4'-P energy: -75.564 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -109.281 flat angles P-C4'-P energy: -72.114 tors. eta vs tors. theta energy: -154.225 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1714.331637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.331637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.093240 (E_RNA) where: Base-Base interactions energy: -1235.580 where: short stacking energy: -495.442 Base-Backbone interact. energy: -0.624 local terms energy: -479.889643 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -81.378 flat angles C4'-P-C4' energy: -97.383 flat angles P-C4'-P energy: -74.453 tors. eta vs tors. theta energy: -155.732 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1678.289072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.289072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.842678 (E_RNA) where: Base-Base interactions energy: -1210.826 where: short stacking energy: -465.421 Base-Backbone interact. energy: 0.750 local terms energy: -470.766679 where: bonds (distance) C4'-P energy: -89.014 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -90.377 flat angles P-C4'-P energy: -72.266 tors. eta vs tors. theta energy: -144.259 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1644.635480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.635480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.716404 (E_RNA) where: Base-Base interactions energy: -1196.707 where: short stacking energy: -459.372 Base-Backbone interact. energy: -2.068 local terms energy: -447.941583 where: bonds (distance) C4'-P energy: -83.142 bonds (distance) P-C4' energy: -75.504 flat angles C4'-P-C4' energy: -88.464 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -147.300 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1615.722935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.722935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.423132 (E_RNA) where: Base-Base interactions energy: -1182.731 where: short stacking energy: -464.491 Base-Backbone interact. energy: -1.870 local terms energy: -432.822533 where: bonds (distance) C4'-P energy: -79.173 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -91.032 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -138.986 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1942.905160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.905160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.705527 (E_RNA) where: Base-Base interactions energy: -1376.736 where: short stacking energy: -577.210 Base-Backbone interact. energy: -1.298 local terms energy: -566.671363 where: bonds (distance) C4'-P energy: -88.427 bonds (distance) P-C4' energy: -103.775 flat angles C4'-P-C4' energy: -115.398 flat angles P-C4'-P energy: -81.295 tors. eta vs tors. theta energy: -177.777 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1907.247731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.247731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.200426 (E_RNA) where: Base-Base interactions energy: -1350.586 where: short stacking energy: -561.207 Base-Backbone interact. energy: -0.976 local terms energy: -556.638291 where: bonds (distance) C4'-P energy: -99.764 bonds (distance) P-C4' energy: -105.377 flat angles C4'-P-C4' energy: -108.856 flat angles P-C4'-P energy: -77.410 tors. eta vs tors. theta energy: -165.232 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1897.588671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.588671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.351099 (E_RNA) where: Base-Base interactions energy: -1371.584 where: short stacking energy: -549.106 Base-Backbone interact. energy: -0.578 local terms energy: -526.188852 where: bonds (distance) C4'-P energy: -92.006 bonds (distance) P-C4' energy: -85.837 flat angles C4'-P-C4' energy: -105.212 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -168.079 Dist. restrs. and SS energy: 0.762 (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: 468 Temperature: 1.050000 Total energy: -1822.516113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.516113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.042722 (E_RNA) where: Base-Base interactions energy: -1291.964 where: short stacking energy: -515.186 Base-Backbone interact. energy: -0.275 local terms energy: -531.804107 where: bonds (distance) C4'-P energy: -95.080 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -110.778 flat angles P-C4'-P energy: -84.128 tors. eta vs tors. theta energy: -162.526 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1835.518173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.518173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.577602 (E_RNA) where: Base-Base interactions energy: -1312.723 where: short stacking energy: -524.766 Base-Backbone interact. energy: -0.668 local terms energy: -523.186666 where: bonds (distance) C4'-P energy: -87.446 bonds (distance) P-C4' energy: -82.318 flat angles C4'-P-C4' energy: -109.284 flat angles P-C4'-P energy: -81.108 tors. eta vs tors. theta energy: -163.030 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1778.686353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.686353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.933929 (E_RNA) where: Base-Base interactions energy: -1300.047 where: short stacking energy: -515.482 Base-Backbone interact. energy: -0.134 local terms energy: -479.753045 where: bonds (distance) C4'-P energy: -80.373 bonds (distance) P-C4' energy: -83.395 flat angles C4'-P-C4' energy: -98.305 flat angles P-C4'-P energy: -62.725 tors. eta vs tors. theta energy: -154.954 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1748.149536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.149536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.701062 (E_RNA) where: Base-Base interactions energy: -1249.828 where: short stacking energy: -503.678 Base-Backbone interact. energy: -1.003 local terms energy: -498.869869 where: bonds (distance) C4'-P energy: -99.203 bonds (distance) P-C4' energy: -85.840 flat angles C4'-P-C4' energy: -95.483 flat angles P-C4'-P energy: -62.657 tors. eta vs tors. theta energy: -155.687 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: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1702.865616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.865616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.303456 (E_RNA) where: Base-Base interactions energy: -1228.076 where: short stacking energy: -474.331 Base-Backbone interact. energy: -0.036 local terms energy: -476.191482 where: bonds (distance) C4'-P energy: -69.635 bonds (distance) P-C4' energy: -82.246 flat angles C4'-P-C4' energy: -107.994 flat angles P-C4'-P energy: -65.789 tors. eta vs tors. theta energy: -150.528 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1698.480224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.480224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.750547 (E_RNA) where: Base-Base interactions energy: -1247.535 where: short stacking energy: -496.961 Base-Backbone interact. energy: -0.809 local terms energy: -452.407059 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -80.084 flat angles C4'-P-C4' energy: -96.610 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -156.485 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1596.129507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.129507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.579228 (E_RNA) where: Base-Base interactions energy: -1160.947 where: short stacking energy: -453.082 Base-Backbone interact. energy: 3.278 local terms energy: -441.909685 where: bonds (distance) C4'-P energy: -88.366 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -86.475 flat angles P-C4'-P energy: -66.602 tors. eta vs tors. theta energy: -145.455 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1946.198977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.198977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.774937 (E_RNA) where: Base-Base interactions energy: -1373.716 where: short stacking energy: -564.588 Base-Backbone interact. energy: -2.441 local terms energy: -571.617289 where: bonds (distance) C4'-P energy: -90.295 bonds (distance) P-C4' energy: -111.527 flat angles C4'-P-C4' energy: -114.126 flat angles P-C4'-P energy: -78.051 tors. eta vs tors. theta energy: -177.619 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1934.156137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.156137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.029970 (E_RNA) where: Base-Base interactions energy: -1373.268 where: short stacking energy: -567.745 Base-Backbone interact. energy: -0.477 local terms energy: -561.284875 where: bonds (distance) C4'-P energy: -90.714 bonds (distance) P-C4' energy: -101.887 flat angles C4'-P-C4' energy: -109.627 flat angles P-C4'-P energy: -87.210 tors. eta vs tors. theta energy: -171.847 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1859.651122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.651122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.450514 (E_RNA) where: Base-Base interactions energy: -1330.934 where: short stacking energy: -538.316 Base-Backbone interact. energy: -2.175 local terms energy: -527.341790 where: bonds (distance) C4'-P energy: -90.640 bonds (distance) P-C4' energy: -89.124 flat angles C4'-P-C4' energy: -108.671 flat angles P-C4'-P energy: -72.204 tors. eta vs tors. theta energy: -166.703 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1830.147855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.147855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.964211 (E_RNA) where: Base-Base interactions energy: -1302.441 where: short stacking energy: -506.629 Base-Backbone interact. energy: -0.945 local terms energy: -528.578032 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -86.445 flat angles C4'-P-C4' energy: -120.856 flat angles P-C4'-P energy: -80.195 tors. eta vs tors. theta energy: -158.999 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1801.774271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.774271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.492256 (E_RNA) where: Base-Base interactions energy: -1290.629 where: short stacking energy: -515.881 Base-Backbone interact. energy: 0.218 local terms energy: -513.081954 where: bonds (distance) C4'-P energy: -97.657 bonds (distance) P-C4' energy: -77.634 flat angles C4'-P-C4' energy: -104.978 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -160.434 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1766.307468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.307468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.865531 (E_RNA) where: Base-Base interactions energy: -1245.763 where: short stacking energy: -496.185 Base-Backbone interact. energy: -0.899 local terms energy: -521.203098 where: bonds (distance) C4'-P energy: -91.004 bonds (distance) P-C4' energy: -98.602 flat angles C4'-P-C4' energy: -98.560 flat angles P-C4'-P energy: -66.105 tors. eta vs tors. theta energy: -166.933 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1722.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.511889 (E_RNA) where: Base-Base interactions energy: -1252.452 where: short stacking energy: -500.498 Base-Backbone interact. energy: 1.854 local terms energy: -473.913753 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -82.056 flat angles C4'-P-C4' energy: -105.282 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -150.757 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1720.988289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.988289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.304544 (E_RNA) where: Base-Base interactions energy: -1253.608 where: short stacking energy: -499.391 Base-Backbone interact. energy: -0.073 local terms energy: -468.623606 where: bonds (distance) C4'-P energy: -70.841 bonds (distance) P-C4' energy: -76.680 flat angles C4'-P-C4' energy: -98.803 flat angles P-C4'-P energy: -66.540 tors. eta vs tors. theta energy: -155.759 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1715.165026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.165026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.741537 (E_RNA) where: Base-Base interactions energy: -1235.083 where: short stacking energy: -493.966 Base-Backbone interact. energy: -0.500 local terms energy: -481.159254 where: bonds (distance) C4'-P energy: -70.937 bonds (distance) P-C4' energy: -96.972 flat angles C4'-P-C4' energy: -96.590 flat angles P-C4'-P energy: -62.372 tors. eta vs tors. theta energy: -154.289 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1624.356033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.356033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.287476 (E_RNA) where: Base-Base interactions energy: -1193.448 where: short stacking energy: -466.365 Base-Backbone interact. energy: 1.573 local terms energy: -434.413028 where: bonds (distance) C4'-P energy: -75.379 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -85.611 flat angles P-C4'-P energy: -69.168 tors. eta vs tors. theta energy: -147.642 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1952.706129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.706129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.111931 (E_RNA) where: Base-Base interactions energy: -1383.786 where: short stacking energy: -569.437 Base-Backbone interact. energy: -0.494 local terms energy: -569.831834 where: bonds (distance) C4'-P energy: -96.176 bonds (distance) P-C4' energy: -98.761 flat angles C4'-P-C4' energy: -112.632 flat angles P-C4'-P energy: -83.608 tors. eta vs tors. theta energy: -178.655 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1914.908329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.908329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.833497 (E_RNA) where: Base-Base interactions energy: -1366.918 where: short stacking energy: -560.071 Base-Backbone interact. energy: -1.262 local terms energy: -547.652960 where: bonds (distance) C4'-P energy: -88.639 bonds (distance) P-C4' energy: -91.930 flat angles C4'-P-C4' energy: -111.774 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -170.462 Dist. restrs. and SS energy: 0.925 (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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1899.620511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.620511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.317192 (E_RNA) where: Base-Base interactions energy: -1361.605 where: short stacking energy: -557.589 Base-Backbone interact. energy: 0.957 local terms energy: -539.668977 where: bonds (distance) C4'-P energy: -84.510 bonds (distance) P-C4' energy: -86.754 flat angles C4'-P-C4' energy: -115.058 flat angles P-C4'-P energy: -78.893 tors. eta vs tors. theta energy: -174.454 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1839.738601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.738601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.036333 (E_RNA) where: Base-Base interactions energy: -1312.076 where: short stacking energy: -518.988 Base-Backbone interact. energy: -0.001 local terms energy: -528.959214 where: bonds (distance) C4'-P energy: -89.705 bonds (distance) P-C4' energy: -100.569 flat angles C4'-P-C4' energy: -103.045 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -164.340 Dist. restrs. and SS energy: 1.298 (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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1796.351559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.126211 (E_RNA) where: Base-Base interactions energy: -1271.365 where: short stacking energy: -511.663 Base-Backbone interact. energy: -0.842 local terms energy: -525.919377 where: bonds (distance) C4'-P energy: -94.113 bonds (distance) P-C4' energy: -86.388 flat angles C4'-P-C4' energy: -110.318 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -159.841 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1770.230205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.230205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.415385 (E_RNA) where: Base-Base interactions energy: -1282.044 where: short stacking energy: -503.863 Base-Backbone interact. energy: -1.016 local terms energy: -488.355143 where: bonds (distance) C4'-P energy: -75.853 bonds (distance) P-C4' energy: -80.929 flat angles C4'-P-C4' energy: -106.251 flat angles P-C4'-P energy: -65.879 tors. eta vs tors. theta energy: -159.444 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1737.997842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.997842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.645963 (E_RNA) where: Base-Base interactions energy: -1262.782 where: short stacking energy: -502.437 Base-Backbone interact. energy: -0.027 local terms energy: -476.836673 where: bonds (distance) C4'-P energy: -89.793 bonds (distance) P-C4' energy: -78.032 flat angles C4'-P-C4' energy: -96.397 flat angles P-C4'-P energy: -64.573 tors. eta vs tors. theta energy: -148.042 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1689.178623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.178623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.506458 (E_RNA) where: Base-Base interactions energy: -1178.711 where: short stacking energy: -477.626 Base-Backbone interact. energy: 3.250 local terms energy: -516.045771 where: bonds (distance) C4'-P energy: -88.341 bonds (distance) P-C4' energy: -80.239 flat angles C4'-P-C4' energy: -109.589 flat angles P-C4'-P energy: -85.761 tors. eta vs tors. theta energy: -152.115 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1644.030470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.030470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.140394 (E_RNA) where: Base-Base interactions energy: -1184.827 where: short stacking energy: -459.674 Base-Backbone interact. energy: 0.859 local terms energy: -462.172554 where: bonds (distance) C4'-P energy: -77.341 bonds (distance) P-C4' energy: -77.994 flat angles C4'-P-C4' energy: -99.935 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -144.451 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1621.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.173359 (E_RNA) where: Base-Base interactions energy: -1197.336 where: short stacking energy: -457.056 Base-Backbone interact. energy: -1.072 local terms energy: -423.765232 where: bonds (distance) C4'-P energy: -66.108 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -87.948 flat angles P-C4'-P energy: -67.084 tors. eta vs tors. theta energy: -139.136 Dist. restrs. and SS energy: 1.118 (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: 471 Temperature: 0.900000 Total energy: -1964.078853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.078853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.833579 (E_RNA) where: Base-Base interactions energy: -1388.599 where: short stacking energy: -568.979 Base-Backbone interact. energy: -1.974 local terms energy: -574.260448 where: bonds (distance) C4'-P energy: -98.717 bonds (distance) P-C4' energy: -97.725 flat angles C4'-P-C4' energy: -119.346 flat angles P-C4'-P energy: -84.957 tors. eta vs tors. theta energy: -173.516 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. 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: -1912.208781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.208781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.041409 (E_RNA) where: Base-Base interactions energy: -1364.163 where: short stacking energy: -556.123 Base-Backbone interact. energy: -0.940 local terms energy: -547.938456 where: bonds (distance) C4'-P energy: -93.125 bonds (distance) P-C4' energy: -96.169 flat angles C4'-P-C4' energy: -111.400 flat angles P-C4'-P energy: -71.959 tors. eta vs tors. theta energy: -175.285 Dist. restrs. and SS energy: 0.833 (S_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: 471 Temperature: 1.000000 Total energy: -1864.159024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.159024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.419125 (E_RNA) where: Base-Base interactions energy: -1324.658 where: short stacking energy: -538.031 Base-Backbone interact. energy: -0.846 local terms energy: -539.915386 where: bonds (distance) C4'-P energy: -84.962 bonds (distance) P-C4' energy: -106.437 flat angles C4'-P-C4' energy: -108.064 flat angles P-C4'-P energy: -74.348 tors. eta vs tors. theta energy: -166.103 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1843.227906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.227906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.200312 (E_RNA) where: Base-Base interactions energy: -1308.002 where: short stacking energy: -513.361 Base-Backbone interact. energy: 0.228 local terms energy: -537.425562 where: bonds (distance) C4'-P energy: -99.060 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -115.139 flat angles P-C4'-P energy: -80.115 tors. eta vs tors. theta energy: -164.481 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1788.461413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.461413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.560602 (E_RNA) where: Base-Base interactions energy: -1303.509 where: short stacking energy: -528.596 Base-Backbone interact. energy: -0.462 local terms energy: -485.589496 where: bonds (distance) C4'-P energy: -84.924 bonds (distance) P-C4' energy: -85.217 flat angles C4'-P-C4' energy: -103.633 flat angles P-C4'-P energy: -57.207 tors. eta vs tors. theta energy: -154.608 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1763.202951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.202951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.465168 (E_RNA) where: Base-Base interactions energy: -1281.175 where: short stacking energy: -495.573 Base-Backbone interact. energy: 0.183 local terms energy: -483.472782 where: bonds (distance) C4'-P energy: -80.288 bonds (distance) P-C4' energy: -84.376 flat angles C4'-P-C4' energy: -98.541 flat angles P-C4'-P energy: -66.715 tors. eta vs tors. theta energy: -153.553 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1722.243236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.243236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.774938 (E_RNA) where: Base-Base interactions energy: -1249.502 where: short stacking energy: -496.644 Base-Backbone interact. energy: 1.406 local terms energy: -475.679140 where: bonds (distance) C4'-P energy: -84.844 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -150.001 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1709.576023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.576023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.836665 (E_RNA) where: Base-Base interactions energy: -1246.736 where: short stacking energy: -483.865 Base-Backbone interact. energy: -0.384 local terms energy: -464.716968 where: bonds (distance) C4'-P energy: -68.966 bonds (distance) P-C4' energy: -80.659 flat angles C4'-P-C4' energy: -103.681 flat angles P-C4'-P energy: -60.673 tors. eta vs tors. theta energy: -150.738 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1671.575362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.575362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.818135 (E_RNA) where: Base-Base interactions energy: -1220.086 where: short stacking energy: -489.618 Base-Backbone interact. energy: -0.787 local terms energy: -452.944250 where: bonds (distance) C4'-P energy: -79.685 bonds (distance) P-C4' energy: -84.519 flat angles C4'-P-C4' energy: -91.809 flat angles P-C4'-P energy: -51.108 tors. eta vs tors. theta energy: -145.823 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1603.597871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.755947 (E_RNA) where: Base-Base interactions energy: -1163.683 where: short stacking energy: -468.346 Base-Backbone interact. energy: -1.511 local terms energy: -441.561667 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -81.578 flat angles C4'-P-C4' energy: -90.982 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -145.093 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1961.880147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.880147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.406350 (E_RNA) where: Base-Base interactions energy: -1393.014 where: short stacking energy: -578.180 Base-Backbone interact. energy: -0.802 local terms energy: -568.590523 where: bonds (distance) C4'-P energy: -103.024 bonds (distance) P-C4' energy: -92.041 flat angles C4'-P-C4' energy: -117.100 flat angles P-C4'-P energy: -74.832 tors. eta vs tors. theta energy: -181.593 Dist. restrs. and SS energy: 0.526 (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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1910.528147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.528147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.999655 (E_RNA) where: Base-Base interactions energy: -1368.334 where: short stacking energy: -556.466 Base-Backbone interact. energy: -0.077 local terms energy: -543.587963 where: bonds (distance) C4'-P energy: -94.049 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -114.112 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: -167.668 Dist. restrs. and SS energy: 1.472 (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: 472 Temperature: 1.000000 Total energy: -1886.900380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.900380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.973016 (E_RNA) where: Base-Base interactions energy: -1336.484 where: short stacking energy: -543.406 Base-Backbone interact. energy: -0.592 local terms energy: -550.897804 where: bonds (distance) C4'-P energy: -97.509 bonds (distance) P-C4' energy: -92.651 flat angles C4'-P-C4' energy: -111.304 flat angles P-C4'-P energy: -76.450 tors. eta vs tors. theta energy: -172.983 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1842.405807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.405807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.195058 (E_RNA) where: Base-Base interactions energy: -1305.901 where: short stacking energy: -528.138 Base-Backbone interact. energy: -0.147 local terms energy: -537.147171 where: bonds (distance) C4'-P energy: -91.272 bonds (distance) P-C4' energy: -94.193 flat angles C4'-P-C4' energy: -109.733 flat angles P-C4'-P energy: -78.476 tors. eta vs tors. theta energy: -163.474 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1816.891239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.891239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.008496 (E_RNA) where: Base-Base interactions energy: -1317.507 where: short stacking energy: -528.623 Base-Backbone interact. energy: -1.982 local terms energy: -498.519006 where: bonds (distance) C4'-P energy: -88.849 bonds (distance) P-C4' energy: -73.626 flat angles C4'-P-C4' energy: -109.537 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -161.440 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1792.511628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.511628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.649591 (E_RNA) where: Base-Base interactions energy: -1302.321 where: short stacking energy: -524.674 Base-Backbone interact. energy: -0.396 local terms energy: -491.932897 where: bonds (distance) C4'-P energy: -96.626 bonds (distance) P-C4' energy: -73.198 flat angles C4'-P-C4' energy: -89.618 flat angles P-C4'-P energy: -74.653 tors. eta vs tors. theta energy: -157.838 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: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1747.137751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.137751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.128084 (E_RNA) where: Base-Base interactions energy: -1242.720 where: short stacking energy: -488.055 Base-Backbone interact. energy: -0.276 local terms energy: -506.132314 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -86.603 flat angles C4'-P-C4' energy: -106.181 flat angles P-C4'-P energy: -87.363 tors. eta vs tors. theta energy: -162.114 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: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1684.477784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.477784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.103339 (E_RNA) where: Base-Base interactions energy: -1211.115 where: short stacking energy: -463.675 Base-Backbone interact. energy: -1.073 local terms energy: -474.914622 where: bonds (distance) C4'-P energy: -77.505 bonds (distance) P-C4' energy: -84.403 flat angles C4'-P-C4' energy: -98.475 flat angles P-C4'-P energy: -68.421 tors. eta vs tors. theta energy: -146.111 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1659.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.032337 (E_RNA) where: Base-Base interactions energy: -1186.019 where: short stacking energy: -466.371 Base-Backbone interact. energy: 5.381 local terms energy: -480.394284 where: bonds (distance) C4'-P energy: -87.230 bonds (distance) P-C4' energy: -78.778 flat angles C4'-P-C4' energy: -92.124 flat angles P-C4'-P energy: -69.363 tors. eta vs tors. theta energy: -152.900 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1611.615669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.615669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.129366 (E_RNA) where: Base-Base interactions energy: -1168.218 where: short stacking energy: -451.628 Base-Backbone interact. energy: -0.377 local terms energy: -445.534229 where: bonds (distance) C4'-P energy: -82.138 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -97.393 flat angles P-C4'-P energy: -69.410 tors. eta vs tors. theta energy: -133.497 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1963.182558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.182558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.272443 (E_RNA) where: Base-Base interactions energy: -1386.138 where: short stacking energy: -576.791 Base-Backbone interact. energy: -0.795 local terms energy: -577.339676 where: bonds (distance) C4'-P energy: -95.260 bonds (distance) P-C4' energy: -107.355 flat angles C4'-P-C4' energy: -117.154 flat angles P-C4'-P energy: -75.951 tors. eta vs tors. theta energy: -181.620 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1932.046078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.046078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.837691 (E_RNA) where: Base-Base interactions energy: -1380.191 where: short stacking energy: -565.017 Base-Backbone interact. energy: -0.633 local terms energy: -552.013959 where: bonds (distance) C4'-P energy: -94.158 bonds (distance) P-C4' energy: -93.502 flat angles C4'-P-C4' energy: -116.014 flat angles P-C4'-P energy: -81.814 tors. eta vs tors. theta energy: -166.526 Dist. restrs. and SS energy: 0.792 (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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1884.629090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.629090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.530835 (E_RNA) where: Base-Base interactions energy: -1351.809 where: short stacking energy: -532.680 Base-Backbone interact. energy: -0.225 local terms energy: -533.496660 where: bonds (distance) C4'-P energy: -83.567 bonds (distance) P-C4' energy: -97.076 flat angles C4'-P-C4' energy: -106.831 flat angles P-C4'-P energy: -72.800 tors. eta vs tors. theta energy: -173.222 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1857.159414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.159414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.252573 (E_RNA) where: Base-Base interactions energy: -1325.450 where: short stacking energy: -529.661 Base-Backbone interact. energy: -1.127 local terms energy: -531.675104 where: bonds (distance) C4'-P energy: -88.457 bonds (distance) P-C4' energy: -87.035 flat angles C4'-P-C4' energy: -105.467 flat angles P-C4'-P energy: -82.743 tors. eta vs tors. theta energy: -167.972 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1814.870120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.870120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.164889 (E_RNA) where: Base-Base interactions energy: -1306.731 where: short stacking energy: -527.535 Base-Backbone interact. energy: -0.513 local terms energy: -508.920826 where: bonds (distance) C4'-P energy: -78.463 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -106.104 flat angles P-C4'-P energy: -77.548 tors. eta vs tors. theta energy: -171.922 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1779.374044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.374044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.709352 (E_RNA) where: Base-Base interactions energy: -1272.572 where: short stacking energy: -497.997 Base-Backbone interact. energy: 1.531 local terms energy: -509.668447 where: bonds (distance) C4'-P energy: -86.768 bonds (distance) P-C4' energy: -86.861 flat angles C4'-P-C4' energy: -110.172 flat angles P-C4'-P energy: -72.887 tors. eta vs tors. theta energy: -152.981 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1728.439663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.439663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.301061 (E_RNA) where: Base-Base interactions energy: -1222.902 where: short stacking energy: -487.812 Base-Backbone interact. energy: -1.419 local terms energy: -506.980705 where: bonds (distance) C4'-P energy: -75.157 bonds (distance) P-C4' energy: -93.885 flat angles C4'-P-C4' energy: -104.108 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -152.473 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1690.877504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.877504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.423965 (E_RNA) where: Base-Base interactions energy: -1213.618 where: short stacking energy: -464.763 Base-Backbone interact. energy: 1.067 local terms energy: -479.873322 where: bonds (distance) C4'-P energy: -86.458 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -101.492 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -145.501 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1663.630256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.630256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.273565 (E_RNA) where: Base-Base interactions energy: -1189.818 where: short stacking energy: -481.471 Base-Backbone interact. energy: -0.260 local terms energy: -476.195584 where: bonds (distance) C4'-P energy: -78.971 bonds (distance) P-C4' energy: -80.498 flat angles C4'-P-C4' energy: -97.481 flat angles P-C4'-P energy: -67.891 tors. eta vs tors. theta energy: -151.355 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1605.664069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.664069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.606809 (E_RNA) where: Base-Base interactions energy: -1190.801 where: short stacking energy: -465.742 Base-Backbone interact. energy: -1.736 local terms energy: -416.070441 where: bonds (distance) C4'-P energy: -76.008 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -85.226 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -137.982 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1965.321645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.321645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.389908 (E_RNA) where: Base-Base interactions energy: -1384.985 where: short stacking energy: -575.447 Base-Backbone interact. energy: -1.672 local terms energy: -579.733501 where: bonds (distance) C4'-P energy: -107.247 bonds (distance) P-C4' energy: -79.919 flat angles C4'-P-C4' energy: -123.594 flat angles P-C4'-P energy: -88.376 tors. eta vs tors. theta energy: -180.598 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1911.455460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.455460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.666474 (E_RNA) where: Base-Base interactions energy: -1366.163 where: short stacking energy: -546.883 Base-Backbone interact. energy: -0.852 local terms energy: -545.651235 where: bonds (distance) C4'-P energy: -94.756 bonds (distance) P-C4' energy: -101.762 flat angles C4'-P-C4' energy: -103.076 flat angles P-C4'-P energy: -75.127 tors. eta vs tors. theta energy: -170.930 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1906.765449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.765449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.638858 (E_RNA) where: Base-Base interactions energy: -1359.584 where: short stacking energy: -538.503 Base-Backbone interact. energy: 0.309 local terms energy: -548.362880 where: bonds (distance) C4'-P energy: -86.150 bonds (distance) P-C4' energy: -89.382 flat angles C4'-P-C4' energy: -117.985 flat angles P-C4'-P energy: -83.964 tors. eta vs tors. theta energy: -170.882 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1855.556097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.556097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.686702 (E_RNA) where: Base-Base interactions energy: -1324.246 where: short stacking energy: -519.936 Base-Backbone interact. energy: 0.517 local terms energy: -532.957854 where: bonds (distance) C4'-P energy: -96.630 bonds (distance) P-C4' energy: -87.619 flat angles C4'-P-C4' energy: -101.880 flat angles P-C4'-P energy: -81.784 tors. eta vs tors. theta energy: -165.046 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1811.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.288608 (E_RNA) where: Base-Base interactions energy: -1287.437 where: short stacking energy: -521.037 Base-Backbone interact. energy: 0.451 local terms energy: -526.303446 where: bonds (distance) C4'-P energy: -92.612 bonds (distance) P-C4' energy: -90.833 flat angles C4'-P-C4' energy: -107.033 flat angles P-C4'-P energy: -75.366 tors. eta vs tors. theta energy: -160.460 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1752.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.435822 (E_RNA) where: Base-Base interactions energy: -1254.583 where: short stacking energy: -495.557 Base-Backbone interact. energy: -0.604 local terms energy: -498.248400 where: bonds (distance) C4'-P energy: -95.058 bonds (distance) P-C4' energy: -85.643 flat angles C4'-P-C4' energy: -90.841 flat angles P-C4'-P energy: -68.295 tors. eta vs tors. theta energy: -158.411 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1749.968876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.968876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.812020 (E_RNA) where: Base-Base interactions energy: -1273.103 where: short stacking energy: -517.877 Base-Backbone interact. energy: -0.661 local terms energy: -478.048165 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -75.599 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -69.121 tors. eta vs tors. theta energy: -163.774 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1716.049417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.049417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.546341 (E_RNA) where: Base-Base interactions energy: -1233.514 where: short stacking energy: -484.858 Base-Backbone interact. energy: -0.877 local terms energy: -483.155679 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -83.181 flat angles C4'-P-C4' energy: -107.457 flat angles P-C4'-P energy: -64.980 tors. eta vs tors. theta energy: -156.491 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: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1647.641750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.641750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.650973 (E_RNA) where: Base-Base interactions energy: -1210.003 where: short stacking energy: -467.355 Base-Backbone interact. energy: -0.297 local terms energy: -438.350750 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -99.922 flat angles P-C4'-P energy: -58.405 tors. eta vs tors. theta energy: -143.966 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1634.067811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.067811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.418881 (E_RNA) where: Base-Base interactions energy: -1177.827 where: short stacking energy: -462.745 Base-Backbone interact. energy: 0.187 local terms energy: -457.779176 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -82.081 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -141.136 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1965.523688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.523688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.987016 (E_RNA) where: Base-Base interactions energy: -1405.149 where: short stacking energy: -573.788 Base-Backbone interact. energy: -0.505 local terms energy: -560.333598 where: bonds (distance) C4'-P energy: -89.871 bonds (distance) P-C4' energy: -93.817 flat angles C4'-P-C4' energy: -115.943 flat angles P-C4'-P energy: -78.877 tors. eta vs tors. theta energy: -181.825 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1925.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.426666 (E_RNA) where: Base-Base interactions energy: -1375.189 where: short stacking energy: -567.441 Base-Backbone interact. energy: -1.298 local terms energy: -549.939207 where: bonds (distance) C4'-P energy: -102.513 bonds (distance) P-C4' energy: -87.941 flat angles C4'-P-C4' energy: -107.413 flat angles P-C4'-P energy: -78.942 tors. eta vs tors. theta energy: -173.130 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1880.312896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.312896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.753729 (E_RNA) where: Base-Base interactions energy: -1318.468 where: short stacking energy: -540.881 Base-Backbone interact. energy: -0.646 local terms energy: -562.639792 where: bonds (distance) C4'-P energy: -103.802 bonds (distance) P-C4' energy: -99.724 flat angles C4'-P-C4' energy: -107.541 flat angles P-C4'-P energy: -84.803 tors. eta vs tors. theta energy: -166.769 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1851.342124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.342124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.434846 (E_RNA) where: Base-Base interactions energy: -1308.588 where: short stacking energy: -524.326 Base-Backbone interact. energy: -1.148 local terms energy: -542.699353 where: bonds (distance) C4'-P energy: -94.306 bonds (distance) P-C4' energy: -93.287 flat angles C4'-P-C4' energy: -107.576 flat angles P-C4'-P energy: -86.651 tors. eta vs tors. theta energy: -160.879 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1834.924157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.924157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.292371 (E_RNA) where: Base-Base interactions energy: -1305.413 where: short stacking energy: -523.466 Base-Backbone interact. energy: -0.320 local terms energy: -530.559431 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -115.535 flat angles P-C4'-P energy: -80.811 tors. eta vs tors. theta energy: -161.399 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1773.066402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.526497 (E_RNA) where: Base-Base interactions energy: -1271.518 where: short stacking energy: -513.881 Base-Backbone interact. energy: -1.002 local terms energy: -502.007334 where: bonds (distance) C4'-P energy: -81.654 bonds (distance) P-C4' energy: -86.883 flat angles C4'-P-C4' energy: -106.768 flat angles P-C4'-P energy: -66.214 tors. eta vs tors. theta energy: -160.488 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1747.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.933160 (E_RNA) where: Base-Base interactions energy: -1275.773 where: short stacking energy: -519.699 Base-Backbone interact. energy: 2.141 local terms energy: -475.301059 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -108.027 flat angles P-C4'-P energy: -67.366 tors. eta vs tors. theta energy: -151.154 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1712.528934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.528934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.821997 (E_RNA) where: Base-Base interactions energy: -1216.817 where: short stacking energy: -475.619 Base-Backbone interact. energy: -0.228 local terms energy: -497.776949 where: bonds (distance) C4'-P energy: -79.190 bonds (distance) P-C4' energy: -90.780 flat angles C4'-P-C4' energy: -105.145 flat angles P-C4'-P energy: -66.599 tors. eta vs tors. theta energy: -156.063 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1710.991318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.991318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.686676 (E_RNA) where: Base-Base interactions energy: -1220.371 where: short stacking energy: -493.274 Base-Backbone interact. energy: 0.509 local terms energy: -492.825230 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -107.201 flat angles P-C4'-P energy: -78.058 tors. eta vs tors. theta energy: -164.351 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1622.121493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.121493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.518171 (E_RNA) where: Base-Base interactions energy: -1192.983 where: short stacking energy: -467.055 Base-Backbone interact. energy: 3.200 local terms energy: -434.735033 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -100.643 flat angles P-C4'-P energy: -69.879 tors. eta vs tors. theta energy: -141.210 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1960.240068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.240068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.855741 (E_RNA) where: Base-Base interactions energy: -1390.701 where: short stacking energy: -572.820 Base-Backbone interact. energy: -0.740 local terms energy: -569.414208 where: bonds (distance) C4'-P energy: -94.323 bonds (distance) P-C4' energy: -98.946 flat angles C4'-P-C4' energy: -112.774 flat angles P-C4'-P energy: -90.413 tors. eta vs tors. theta energy: -172.957 Dist. restrs. and SS energy: 0.616 (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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1904.352343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.352343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.052465 (E_RNA) where: Base-Base interactions energy: -1337.124 where: short stacking energy: -550.485 Base-Backbone interact. energy: -0.262 local terms energy: -568.665973 where: bonds (distance) C4'-P energy: -88.534 bonds (distance) P-C4' energy: -102.675 flat angles C4'-P-C4' energy: -118.555 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -176.450 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1899.336186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.336186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.352815 (E_RNA) where: Base-Base interactions energy: -1337.108 where: short stacking energy: -550.945 Base-Backbone interact. energy: -0.789 local terms energy: -562.455975 where: bonds (distance) C4'-P energy: -99.384 bonds (distance) P-C4' energy: -90.905 flat angles C4'-P-C4' energy: -116.802 flat angles P-C4'-P energy: -79.849 tors. eta vs tors. theta energy: -175.517 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1860.614578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.614578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.401081 (E_RNA) where: Base-Base interactions energy: -1337.499 where: short stacking energy: -535.642 Base-Backbone interact. energy: -0.075 local terms energy: -524.827446 where: bonds (distance) C4'-P energy: -89.590 bonds (distance) P-C4' energy: -96.118 flat angles C4'-P-C4' energy: -100.158 flat angles P-C4'-P energy: -72.732 tors. eta vs tors. theta energy: -166.230 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1788.734011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.734011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.250567 (E_RNA) where: Base-Base interactions energy: -1293.650 where: short stacking energy: -528.799 Base-Backbone interact. energy: 3.617 local terms energy: -500.216796 where: bonds (distance) C4'-P energy: -79.083 bonds (distance) P-C4' energy: -91.355 flat angles C4'-P-C4' energy: -100.813 flat angles P-C4'-P energy: -64.488 tors. eta vs tors. theta energy: -164.477 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1781.337478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.337478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.978927 (E_RNA) where: Base-Base interactions energy: -1267.896 where: short stacking energy: -512.464 Base-Backbone interact. energy: -0.654 local terms energy: -514.428749 where: bonds (distance) C4'-P energy: -83.792 bonds (distance) P-C4' energy: -87.859 flat angles C4'-P-C4' energy: -105.420 flat angles P-C4'-P energy: -69.593 tors. eta vs tors. theta energy: -167.765 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: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1754.266525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.266525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.548969 (E_RNA) where: Base-Base interactions energy: -1246.631 where: short stacking energy: -488.557 Base-Backbone interact. energy: -0.890 local terms energy: -509.027916 where: bonds (distance) C4'-P energy: -86.186 bonds (distance) P-C4' energy: -93.751 flat angles C4'-P-C4' energy: -105.133 flat angles P-C4'-P energy: -73.444 tors. eta vs tors. theta energy: -150.514 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1680.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.289079 (E_RNA) where: Base-Base interactions energy: -1207.307 where: short stacking energy: -480.251 Base-Backbone interact. energy: 0.057 local terms energy: -475.038968 where: bonds (distance) C4'-P energy: -64.482 bonds (distance) P-C4' energy: -87.388 flat angles C4'-P-C4' energy: -102.187 flat angles P-C4'-P energy: -71.620 tors. eta vs tors. theta energy: -149.362 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1679.071548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.071548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.245285 (E_RNA) where: Base-Base interactions energy: -1214.479 where: short stacking energy: -474.627 Base-Backbone interact. energy: 2.235 local terms energy: -469.001198 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -81.476 flat angles C4'-P-C4' energy: -97.824 flat angles P-C4'-P energy: -72.605 tors. eta vs tors. theta energy: -149.774 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: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1649.109896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.109896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.428226 (E_RNA) where: Base-Base interactions energy: -1183.487 where: short stacking energy: -455.581 Base-Backbone interact. energy: -0.991 local terms energy: -466.950978 where: bonds (distance) C4'-P energy: -77.894 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -97.599 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -145.424 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1969.480791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.480791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.413359 (E_RNA) where: Base-Base interactions energy: -1391.055 where: short stacking energy: -570.241 Base-Backbone interact. energy: -2.243 local terms energy: -577.115730 where: bonds (distance) C4'-P energy: -93.347 bonds (distance) P-C4' energy: -105.108 flat angles C4'-P-C4' energy: -116.425 flat angles P-C4'-P energy: -83.611 tors. eta vs tors. theta energy: -178.624 Dist. restrs. and SS energy: 0.933 (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: 477 Temperature: 0.950000 Total energy: -1939.434849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.557191 (E_RNA) where: Base-Base interactions energy: -1374.038 where: short stacking energy: -560.941 Base-Backbone interact. energy: -0.299 local terms energy: -566.220993 where: bonds (distance) C4'-P energy: -92.967 bonds (distance) P-C4' energy: -100.535 flat angles C4'-P-C4' energy: -116.949 flat angles P-C4'-P energy: -80.851 tors. eta vs tors. theta energy: -174.919 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1869.988814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.988814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.726086 (E_RNA) where: Base-Base interactions energy: -1325.344 where: short stacking energy: -538.214 Base-Backbone interact. energy: -1.216 local terms energy: -544.165206 where: bonds (distance) C4'-P energy: -97.416 bonds (distance) P-C4' energy: -90.418 flat angles C4'-P-C4' energy: -110.904 flat angles P-C4'-P energy: -74.879 tors. eta vs tors. theta energy: -170.548 Dist. restrs. and SS energy: 0.737 (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: 477 Temperature: 1.050000 Total energy: -1832.796652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.796652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.199032 (E_RNA) where: Base-Base interactions energy: -1308.120 where: short stacking energy: -521.346 Base-Backbone interact. energy: -0.515 local terms energy: -525.564397 where: bonds (distance) C4'-P energy: -91.635 bonds (distance) P-C4' energy: -83.367 flat angles C4'-P-C4' energy: -114.818 flat angles P-C4'-P energy: -73.871 tors. eta vs tors. theta energy: -161.872 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1785.969906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.969906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.718077 (E_RNA) where: Base-Base interactions energy: -1292.870 where: short stacking energy: -512.693 Base-Backbone interact. energy: -0.494 local terms energy: -494.354052 where: bonds (distance) C4'-P energy: -79.352 bonds (distance) P-C4' energy: -83.217 flat angles C4'-P-C4' energy: -100.590 flat angles P-C4'-P energy: -77.975 tors. eta vs tors. theta energy: -153.221 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1767.335529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.335529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.298864 (E_RNA) where: Base-Base interactions energy: -1271.923 where: short stacking energy: -503.898 Base-Backbone interact. energy: -0.517 local terms energy: -495.858291 where: bonds (distance) C4'-P energy: -73.454 bonds (distance) P-C4' energy: -96.364 flat angles C4'-P-C4' energy: -107.817 flat angles P-C4'-P energy: -68.784 tors. eta vs tors. theta energy: -149.440 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1719.683159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.683159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.570570 (E_RNA) where: Base-Base interactions energy: -1244.169 where: short stacking energy: -483.672 Base-Backbone interact. energy: -0.111 local terms energy: -477.290421 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -81.402 flat angles C4'-P-C4' energy: -103.022 flat angles P-C4'-P energy: -73.148 tors. eta vs tors. theta energy: -151.088 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1674.403283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.403283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.696841 (E_RNA) where: Base-Base interactions energy: -1223.636 where: short stacking energy: -477.176 Base-Backbone interact. energy: -0.557 local terms energy: -455.502969 where: bonds (distance) C4'-P energy: -86.286 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -84.035 flat angles P-C4'-P energy: -69.566 tors. eta vs tors. theta energy: -146.947 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: 477 Temperature: 1.300000 Total energy: -1668.190886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.190886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.557030 (E_RNA) where: Base-Base interactions energy: -1198.131 where: short stacking energy: -470.031 Base-Backbone interact. energy: 0.852 local terms energy: -473.278348 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -77.947 flat angles C4'-P-C4' energy: -101.981 flat angles P-C4'-P energy: -61.829 tors. eta vs tors. theta energy: -154.209 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1630.100942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.100942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.177967 (E_RNA) where: Base-Base interactions energy: -1185.574 where: short stacking energy: -464.175 Base-Backbone interact. energy: -0.877 local terms energy: -447.727003 where: bonds (distance) C4'-P energy: -77.118 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -95.522 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -147.970 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1967.341382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.341382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.019977 (E_RNA) where: Base-Base interactions energy: -1384.339 where: short stacking energy: -565.427 Base-Backbone interact. energy: -1.337 local terms energy: -582.343592 where: bonds (distance) C4'-P energy: -103.262 bonds (distance) P-C4' energy: -96.240 flat angles C4'-P-C4' energy: -119.768 flat angles P-C4'-P energy: -82.003 tors. eta vs tors. theta energy: -181.070 Dist. restrs. and SS energy: 0.679 (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: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1922.013986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.013986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.271343 (E_RNA) where: Base-Base interactions energy: -1367.886 where: short stacking energy: -561.823 Base-Backbone interact. energy: 0.206 local terms energy: -555.591657 where: bonds (distance) C4'-P energy: -83.452 bonds (distance) P-C4' energy: -90.052 flat angles C4'-P-C4' energy: -119.408 flat angles P-C4'-P energy: -86.368 tors. eta vs tors. theta energy: -176.311 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1860.632517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.632517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.883906 (E_RNA) where: Base-Base interactions energy: -1319.408 where: short stacking energy: -534.502 Base-Backbone interact. energy: 0.858 local terms energy: -543.334429 where: bonds (distance) C4'-P energy: -96.594 bonds (distance) P-C4' energy: -87.686 flat angles C4'-P-C4' energy: -116.779 flat angles P-C4'-P energy: -76.377 tors. eta vs tors. theta energy: -165.899 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1854.773799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.773799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.215496 (E_RNA) where: Base-Base interactions energy: -1334.024 where: short stacking energy: -543.642 Base-Backbone interact. energy: -0.435 local terms energy: -521.756493 where: bonds (distance) C4'-P energy: -79.418 bonds (distance) P-C4' energy: -86.938 flat angles C4'-P-C4' energy: -102.295 flat angles P-C4'-P energy: -81.166 tors. eta vs tors. theta energy: -171.940 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1813.569289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.569289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.920427 (E_RNA) where: Base-Base interactions energy: -1288.426 where: short stacking energy: -508.706 Base-Backbone interact. energy: -1.439 local terms energy: -525.054819 where: bonds (distance) C4'-P energy: -75.843 bonds (distance) P-C4' energy: -93.652 flat angles C4'-P-C4' energy: -110.796 flat angles P-C4'-P energy: -82.259 tors. eta vs tors. theta energy: -162.504 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1778.572546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.572546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.870047 (E_RNA) where: Base-Base interactions energy: -1299.595 where: short stacking energy: -514.445 Base-Backbone interact. energy: 0.068 local terms energy: -480.343966 where: bonds (distance) C4'-P energy: -87.390 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -95.276 flat angles P-C4'-P energy: -75.392 tors. eta vs tors. theta energy: -152.132 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1756.525973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.525973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.241591 (E_RNA) where: Base-Base interactions energy: -1293.998 where: short stacking energy: -514.840 Base-Backbone interact. energy: -0.632 local terms energy: -463.612003 where: bonds (distance) C4'-P energy: -76.729 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -98.634 flat angles P-C4'-P energy: -64.226 tors. eta vs tors. theta energy: -147.081 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1677.963982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.963982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.880950 (E_RNA) where: Base-Base interactions energy: -1221.688 where: short stacking energy: -477.564 Base-Backbone interact. energy: -0.633 local terms energy: -457.559653 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -82.298 flat angles C4'-P-C4' energy: -100.476 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -146.499 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1670.444155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.444155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.457309 (E_RNA) where: Base-Base interactions energy: -1210.133 where: short stacking energy: -486.212 Base-Backbone interact. energy: -0.051 local terms energy: -462.273984 where: bonds (distance) C4'-P energy: -78.534 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -94.800 flat angles P-C4'-P energy: -70.167 tors. eta vs tors. theta energy: -155.724 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1627.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.907861 (E_RNA) where: Base-Base interactions energy: -1191.115 where: short stacking energy: -472.336 Base-Backbone interact. energy: -0.981 local terms energy: -437.811183 where: bonds (distance) C4'-P energy: -84.648 bonds (distance) P-C4' energy: -73.488 flat angles C4'-P-C4' energy: -87.542 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -140.954 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1962.693283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.693283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.248651 (E_RNA) where: Base-Base interactions energy: -1397.255 where: short stacking energy: -581.621 Base-Backbone interact. energy: 1.020 local terms energy: -567.014069 where: bonds (distance) C4'-P energy: -101.146 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -107.868 flat angles P-C4'-P energy: -88.186 tors. eta vs tors. theta energy: -183.417 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1926.223280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.223280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.190297 (E_RNA) where: Base-Base interactions energy: -1386.906 where: short stacking energy: -568.241 Base-Backbone interact. energy: -0.162 local terms energy: -540.122594 where: bonds (distance) C4'-P energy: -86.410 bonds (distance) P-C4' energy: -96.924 flat angles C4'-P-C4' energy: -110.234 flat angles P-C4'-P energy: -75.100 tors. eta vs tors. theta energy: -171.455 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1868.489100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.489100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.692624 (E_RNA) where: Base-Base interactions energy: -1329.011 where: short stacking energy: -534.569 Base-Backbone interact. energy: -1.568 local terms energy: -539.113644 where: bonds (distance) C4'-P energy: -81.016 bonds (distance) P-C4' energy: -98.743 flat angles C4'-P-C4' energy: -111.292 flat angles P-C4'-P energy: -80.890 tors. eta vs tors. theta energy: -167.172 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: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1840.089339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.089339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.571200 (E_RNA) where: Base-Base interactions energy: -1332.084 where: short stacking energy: -537.646 Base-Backbone interact. energy: 2.910 local terms energy: -513.396980 where: bonds (distance) C4'-P energy: -78.379 bonds (distance) P-C4' energy: -95.570 flat angles C4'-P-C4' energy: -103.310 flat angles P-C4'-P energy: -64.685 tors. eta vs tors. theta energy: -171.454 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1831.310909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.310909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.328343 (E_RNA) where: Base-Base interactions energy: -1333.439 where: short stacking energy: -549.722 Base-Backbone interact. energy: -0.599 local terms energy: -498.290967 where: bonds (distance) C4'-P energy: -80.715 bonds (distance) P-C4' energy: -79.894 flat angles C4'-P-C4' energy: -108.565 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -167.634 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1763.725582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.725582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.084516 (E_RNA) where: Base-Base interactions energy: -1254.036 where: short stacking energy: -495.368 Base-Backbone interact. energy: -0.695 local terms energy: -511.352852 where: bonds (distance) C4'-P energy: -93.132 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -103.687 flat angles P-C4'-P energy: -81.485 tors. eta vs tors. theta energy: -156.203 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1755.728214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.728214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.143024 (E_RNA) where: Base-Base interactions energy: -1271.461 where: short stacking energy: -499.572 Base-Backbone interact. energy: 1.388 local terms energy: -487.069515 where: bonds (distance) C4'-P energy: -75.205 bonds (distance) P-C4' energy: -91.113 flat angles C4'-P-C4' energy: -98.625 flat angles P-C4'-P energy: -66.621 tors. eta vs tors. theta energy: -155.505 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1707.204968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.204968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.839144 (E_RNA) where: Base-Base interactions energy: -1215.747 where: short stacking energy: -468.451 Base-Backbone interact. energy: -0.290 local terms energy: -492.801975 where: bonds (distance) C4'-P energy: -80.659 bonds (distance) P-C4' energy: -82.096 flat angles C4'-P-C4' energy: -108.476 flat angles P-C4'-P energy: -69.081 tors. eta vs tors. theta energy: -152.491 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1649.722861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.722861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.690902 (E_RNA) where: Base-Base interactions energy: -1189.601 where: short stacking energy: -469.739 Base-Backbone interact. energy: -2.058 local terms energy: -460.031660 where: bonds (distance) C4'-P energy: -74.364 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -104.588 flat angles P-C4'-P energy: -63.351 tors. eta vs tors. theta energy: -157.189 Dist. restrs. and SS energy: 1.968 (S_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: 479 Temperature: 1.350000 Total energy: -1624.506470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.506470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.596428 (E_RNA) where: Base-Base interactions energy: -1169.747 where: short stacking energy: -465.332 Base-Backbone interact. energy: 1.297 local terms energy: -458.146951 where: bonds (distance) C4'-P energy: -86.051 bonds (distance) P-C4' energy: -77.808 flat angles C4'-P-C4' energy: -98.153 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: -140.330 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1959.809579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.809579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.977190 (E_RNA) where: Base-Base interactions energy: -1370.327 where: short stacking energy: -562.886 Base-Backbone interact. energy: -0.131 local terms energy: -590.518365 where: bonds (distance) C4'-P energy: -103.767 bonds (distance) P-C4' energy: -91.967 flat angles C4'-P-C4' energy: -124.021 flat angles P-C4'-P energy: -90.575 tors. eta vs tors. theta energy: -180.187 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1933.307248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.307248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.975618 (E_RNA) where: Base-Base interactions energy: -1387.575 where: short stacking energy: -559.007 Base-Backbone interact. energy: -0.547 local terms energy: -545.852877 where: bonds (distance) C4'-P energy: -86.046 bonds (distance) P-C4' energy: -90.271 flat angles C4'-P-C4' energy: -113.715 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -172.859 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1877.829898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.829898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.829061 (E_RNA) where: Base-Base interactions energy: -1346.821 where: short stacking energy: -530.806 Base-Backbone interact. energy: 3.747 local terms energy: -535.755003 where: bonds (distance) C4'-P energy: -80.289 bonds (distance) P-C4' energy: -92.267 flat angles C4'-P-C4' energy: -109.448 flat angles P-C4'-P energy: -85.589 tors. eta vs tors. theta energy: -168.163 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1812.577403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.577403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.315625 (E_RNA) where: Base-Base interactions energy: -1288.735 where: short stacking energy: -495.550 Base-Backbone interact. energy: 3.284 local terms energy: -527.864718 where: bonds (distance) C4'-P energy: -80.533 bonds (distance) P-C4' energy: -97.026 flat angles C4'-P-C4' energy: -110.049 flat angles P-C4'-P energy: -85.114 tors. eta vs tors. theta energy: -155.143 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1825.784644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.784644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.451965 (E_RNA) where: Base-Base interactions energy: -1311.140 where: short stacking energy: -537.189 Base-Backbone interact. energy: -0.074 local terms energy: -515.237975 where: bonds (distance) C4'-P energy: -80.830 bonds (distance) P-C4' energy: -86.017 flat angles C4'-P-C4' energy: -109.499 flat angles P-C4'-P energy: -74.707 tors. eta vs tors. theta energy: -164.185 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1770.694379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.694379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.774928 (E_RNA) where: Base-Base interactions energy: -1285.839 where: short stacking energy: -517.371 Base-Backbone interact. energy: -0.323 local terms energy: -485.612166 where: bonds (distance) C4'-P energy: -73.794 bonds (distance) P-C4' energy: -76.476 flat angles C4'-P-C4' energy: -103.290 flat angles P-C4'-P energy: -70.769 tors. eta vs tors. theta energy: -161.283 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1746.088509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.872211 (E_RNA) where: Base-Base interactions energy: -1250.084 where: short stacking energy: -506.711 Base-Backbone interact. energy: 1.305 local terms energy: -503.093074 where: bonds (distance) C4'-P energy: -82.392 bonds (distance) P-C4' energy: -85.445 flat angles C4'-P-C4' energy: -98.075 flat angles P-C4'-P energy: -75.376 tors. eta vs tors. theta energy: -161.806 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1695.659771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.659771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.132757 (E_RNA) where: Base-Base interactions energy: -1231.572 where: short stacking energy: -480.001 Base-Backbone interact. energy: -1.107 local terms energy: -464.453147 where: bonds (distance) C4'-P energy: -79.402 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -106.843 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -145.675 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1666.652836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.652836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.343694 (E_RNA) where: Base-Base interactions energy: -1233.003 where: short stacking energy: -476.426 Base-Backbone interact. energy: 0.731 local terms energy: -436.072189 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -67.960 flat angles C4'-P-C4' energy: -98.239 flat angles P-C4'-P energy: -63.296 tors. eta vs tors. theta energy: -142.200 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1650.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.914205 (E_RNA) where: Base-Base interactions energy: -1207.845 where: short stacking energy: -475.783 Base-Backbone interact. energy: -0.880 local terms energy: -444.188546 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -94.890 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -141.949 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: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1952.307532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.307532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.337607 (E_RNA) where: Base-Base interactions energy: -1384.744 where: short stacking energy: -553.897 Base-Backbone interact. energy: -0.937 local terms energy: -567.655918 where: bonds (distance) C4'-P energy: -88.063 bonds (distance) P-C4' energy: -99.955 flat angles C4'-P-C4' energy: -117.641 flat angles P-C4'-P energy: -86.192 tors. eta vs tors. theta energy: -175.804 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1916.917769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.917769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.932593 (E_RNA) where: Base-Base interactions energy: -1367.697 where: short stacking energy: -548.002 Base-Backbone interact. energy: -0.401 local terms energy: -549.834383 where: bonds (distance) C4'-P energy: -87.183 bonds (distance) P-C4' energy: -96.283 flat angles C4'-P-C4' energy: -113.397 flat angles P-C4'-P energy: -79.754 tors. eta vs tors. theta energy: -173.217 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1860.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.313549 (E_RNA) where: Base-Base interactions energy: -1348.128 where: short stacking energy: -533.811 Base-Backbone interact. energy: -0.229 local terms energy: -513.956280 where: bonds (distance) C4'-P energy: -76.123 bonds (distance) P-C4' energy: -89.972 flat angles C4'-P-C4' energy: -112.962 flat angles P-C4'-P energy: -70.793 tors. eta vs tors. theta energy: -164.106 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1840.131031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.131031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.808223 (E_RNA) where: Base-Base interactions energy: -1300.902 where: short stacking energy: -525.258 Base-Backbone interact. energy: -1.017 local terms energy: -539.888688 where: bonds (distance) C4'-P energy: -86.396 bonds (distance) P-C4' energy: -104.144 flat angles C4'-P-C4' energy: -109.936 flat angles P-C4'-P energy: -73.933 tors. eta vs tors. theta energy: -165.478 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1782.049149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.049149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.537680 (E_RNA) where: Base-Base interactions energy: -1277.550 where: short stacking energy: -500.687 Base-Backbone interact. energy: 1.901 local terms energy: -507.888675 where: bonds (distance) C4'-P energy: -82.800 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -104.197 flat angles P-C4'-P energy: -79.451 tors. eta vs tors. theta energy: -158.089 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: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1774.304057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.304057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.747710 (E_RNA) where: Base-Base interactions energy: -1284.883 where: short stacking energy: -511.440 Base-Backbone interact. energy: -0.078 local terms energy: -490.786822 where: bonds (distance) C4'-P energy: -83.631 bonds (distance) P-C4' energy: -81.333 flat angles C4'-P-C4' energy: -100.527 flat angles P-C4'-P energy: -65.172 tors. eta vs tors. theta energy: -160.125 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1726.783607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.783607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.062507 (E_RNA) where: Base-Base interactions energy: -1231.483 where: short stacking energy: -480.409 Base-Backbone interact. energy: -0.203 local terms energy: -496.376601 where: bonds (distance) C4'-P energy: -82.332 bonds (distance) P-C4' energy: -85.979 flat angles C4'-P-C4' energy: -103.906 flat angles P-C4'-P energy: -72.734 tors. eta vs tors. theta energy: -151.425 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1691.232780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.232780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.668762 (E_RNA) where: Base-Base interactions energy: -1213.377 where: short stacking energy: -473.555 Base-Backbone interact. energy: -0.730 local terms energy: -478.562318 where: bonds (distance) C4'-P energy: -89.794 bonds (distance) P-C4' energy: -77.420 flat angles C4'-P-C4' energy: -98.021 flat angles P-C4'-P energy: -70.741 tors. eta vs tors. theta energy: -142.586 Dist. restrs. and SS energy: 1.436 (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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1668.070810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.070810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.515561 (E_RNA) where: Base-Base interactions energy: -1200.719 where: short stacking energy: -461.576 Base-Backbone interact. energy: 0.684 local terms energy: -469.481156 where: bonds (distance) C4'-P energy: -82.961 bonds (distance) P-C4' energy: -74.800 flat angles C4'-P-C4' energy: -98.843 flat angles P-C4'-P energy: -70.891 tors. eta vs tors. theta energy: -141.986 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1633.774053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.774053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.789847 (E_RNA) where: Base-Base interactions energy: -1160.897 where: short stacking energy: -453.664 Base-Backbone interact. energy: -0.290 local terms energy: -474.602987 where: bonds (distance) C4'-P energy: -68.208 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -113.720 flat angles P-C4'-P energy: -79.967 tors. eta vs tors. theta energy: -141.553 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1944.267612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.267612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.924838 (E_RNA) where: Base-Base interactions energy: -1379.463 where: short stacking energy: -555.599 Base-Backbone interact. energy: -1.456 local terms energy: -564.005680 where: bonds (distance) C4'-P energy: -90.871 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -113.399 flat angles P-C4'-P energy: -79.293 tors. eta vs tors. theta energy: -177.367 Dist. restrs. and SS energy: 0.657 (S_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: 482 Temperature: 0.950000 Total energy: -1934.739860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.739860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.810768 (E_RNA) where: Base-Base interactions energy: -1377.520 where: short stacking energy: -558.045 Base-Backbone interact. energy: 0.020 local terms energy: -558.310406 where: bonds (distance) C4'-P energy: -92.206 bonds (distance) P-C4' energy: -101.606 flat angles C4'-P-C4' energy: -109.663 flat angles P-C4'-P energy: -76.789 tors. eta vs tors. theta energy: -178.047 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1880.957477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.957477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.950181 (E_RNA) where: Base-Base interactions energy: -1354.913 where: short stacking energy: -542.411 Base-Backbone interact. energy: -0.405 local terms energy: -526.632231 where: bonds (distance) C4'-P energy: -92.600 bonds (distance) P-C4' energy: -83.912 flat angles C4'-P-C4' energy: -106.794 flat angles P-C4'-P energy: -76.257 tors. eta vs tors. theta energy: -167.069 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1845.634355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.634355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.645969 (E_RNA) where: Base-Base interactions energy: -1297.559 where: short stacking energy: -533.106 Base-Backbone interact. energy: -1.158 local terms energy: -548.928200 where: bonds (distance) C4'-P energy: -97.115 bonds (distance) P-C4' energy: -82.354 flat angles C4'-P-C4' energy: -121.426 flat angles P-C4'-P energy: -78.846 tors. eta vs tors. theta energy: -169.187 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1786.972111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.972111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.638187 (E_RNA) where: Base-Base interactions energy: -1287.502 where: short stacking energy: -515.322 Base-Backbone interact. energy: -0.580 local terms energy: -499.556469 where: bonds (distance) C4'-P energy: -85.393 bonds (distance) P-C4' energy: -85.267 flat angles C4'-P-C4' energy: -97.531 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -161.353 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1750.489633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.489633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.314110 (E_RNA) where: Base-Base interactions energy: -1238.903 where: short stacking energy: -481.703 Base-Backbone interact. energy: 0.097 local terms energy: -512.507528 where: bonds (distance) C4'-P energy: -87.994 bonds (distance) P-C4' energy: -93.867 flat angles C4'-P-C4' energy: -105.981 flat angles P-C4'-P energy: -72.100 tors. eta vs tors. theta energy: -152.565 Dist. restrs. and SS energy: 0.824 (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: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1715.623488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.623488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.823783 (E_RNA) where: Base-Base interactions energy: -1242.827 where: short stacking energy: -495.002 Base-Backbone interact. energy: -1.700 local terms energy: -473.296464 where: bonds (distance) C4'-P energy: -84.347 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -97.536 flat angles P-C4'-P energy: -69.915 tors. eta vs tors. theta energy: -137.411 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1707.468227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.468227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.585990 (E_RNA) where: Base-Base interactions energy: -1227.038 where: short stacking energy: -469.697 Base-Backbone interact. energy: 1.847 local terms energy: -484.395098 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -86.789 flat angles C4'-P-C4' energy: -100.193 flat angles P-C4'-P energy: -65.751 tors. eta vs tors. theta energy: -151.114 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1651.799270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.799270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.566324 (E_RNA) where: Base-Base interactions energy: -1176.153 where: short stacking energy: -445.281 Base-Backbone interact. energy: -1.781 local terms energy: -475.632662 where: bonds (distance) C4'-P energy: -78.749 bonds (distance) P-C4' energy: -82.698 flat angles C4'-P-C4' energy: -101.462 flat angles P-C4'-P energy: -71.646 tors. eta vs tors. theta energy: -141.077 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: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1610.587735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.587735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.338099 (E_RNA) where: Base-Base interactions energy: -1192.296 where: short stacking energy: -457.911 Base-Backbone interact. energy: 3.548 local terms energy: -423.589336 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -83.031 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -140.835 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1956.676744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.676744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.028080 (E_RNA) where: Base-Base interactions energy: -1389.909 where: short stacking energy: -562.825 Base-Backbone interact. energy: 0.509 local terms energy: -568.627769 where: bonds (distance) C4'-P energy: -87.573 bonds (distance) P-C4' energy: -100.415 flat angles C4'-P-C4' energy: -121.946 flat angles P-C4'-P energy: -83.624 tors. eta vs tors. theta energy: -175.069 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1926.024624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.024624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.199484 (E_RNA) where: Base-Base interactions energy: -1372.546 where: short stacking energy: -556.080 Base-Backbone interact. energy: 0.732 local terms energy: -555.385731 where: bonds (distance) C4'-P energy: -99.256 bonds (distance) P-C4' energy: -94.815 flat angles C4'-P-C4' energy: -118.338 flat angles P-C4'-P energy: -70.591 tors. eta vs tors. theta energy: -172.385 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1887.106664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.106664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.207259 (E_RNA) where: Base-Base interactions energy: -1339.440 where: short stacking energy: -525.554 Base-Backbone interact. energy: -0.023 local terms energy: -548.744383 where: bonds (distance) C4'-P energy: -83.277 bonds (distance) P-C4' energy: -104.454 flat angles C4'-P-C4' energy: -105.134 flat angles P-C4'-P energy: -78.987 tors. eta vs tors. theta energy: -176.892 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1838.674655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.674655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.922412 (E_RNA) where: Base-Base interactions energy: -1319.057 where: short stacking energy: -548.088 Base-Backbone interact. energy: -0.881 local terms energy: -519.984744 where: bonds (distance) C4'-P energy: -79.806 bonds (distance) P-C4' energy: -95.899 flat angles C4'-P-C4' energy: -104.583 flat angles P-C4'-P energy: -73.272 tors. eta vs tors. theta energy: -166.425 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1806.707606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.707606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.180897 (E_RNA) where: Base-Base interactions energy: -1294.883 where: short stacking energy: -510.005 Base-Backbone interact. energy: -1.456 local terms energy: -511.842048 where: bonds (distance) C4'-P energy: -87.309 bonds (distance) P-C4' energy: -86.466 flat angles C4'-P-C4' energy: -108.401 flat angles P-C4'-P energy: -68.508 tors. eta vs tors. theta energy: -161.158 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1768.228937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.228937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.351214 (E_RNA) where: Base-Base interactions energy: -1286.077 where: short stacking energy: -513.908 Base-Backbone interact. energy: -0.432 local terms energy: -482.842911 where: bonds (distance) C4'-P energy: -76.435 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -111.494 flat angles P-C4'-P energy: -79.333 tors. eta vs tors. theta energy: -158.776 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1741.174475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.174475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.845032 (E_RNA) where: Base-Base interactions energy: -1237.333 where: short stacking energy: -500.855 Base-Backbone interact. energy: -0.682 local terms energy: -505.829499 where: bonds (distance) C4'-P energy: -84.321 bonds (distance) P-C4' energy: -82.620 flat angles C4'-P-C4' energy: -110.680 flat angles P-C4'-P energy: -75.785 tors. eta vs tors. theta energy: -152.423 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1715.520954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.520954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.300017 (E_RNA) where: Base-Base interactions energy: -1237.924 where: short stacking energy: -489.187 Base-Backbone interact. energy: -1.479 local terms energy: -477.897088 where: bonds (distance) C4'-P energy: -83.335 bonds (distance) P-C4' energy: -78.750 flat angles C4'-P-C4' energy: -108.625 flat angles P-C4'-P energy: -58.248 tors. eta vs tors. theta energy: -148.938 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1661.460603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.460603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.482262 (E_RNA) where: Base-Base interactions energy: -1184.746 where: short stacking energy: -475.537 Base-Backbone interact. energy: -1.515 local terms energy: -478.221937 where: bonds (distance) C4'-P energy: -79.570 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -146.656 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1626.400802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.400802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.234301 (E_RNA) where: Base-Base interactions energy: -1183.080 where: short stacking energy: -449.538 Base-Backbone interact. energy: -0.481 local terms energy: -444.673486 where: bonds (distance) C4'-P energy: -79.663 bonds (distance) P-C4' energy: -67.492 flat angles C4'-P-C4' energy: -103.404 flat angles P-C4'-P energy: -55.804 tors. eta vs tors. theta energy: -138.311 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1958.380607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.380607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.747995 (E_RNA) where: Base-Base interactions energy: -1388.887 where: short stacking energy: -563.734 Base-Backbone interact. energy: -0.222 local terms energy: -570.639067 where: bonds (distance) C4'-P energy: -90.317 bonds (distance) P-C4' energy: -102.450 flat angles C4'-P-C4' energy: -117.576 flat angles P-C4'-P energy: -82.424 tors. eta vs tors. theta energy: -177.871 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1927.142768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.142768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.744629 (E_RNA) where: Base-Base interactions energy: -1385.154 where: short stacking energy: -550.374 Base-Backbone interact. energy: 1.365 local terms energy: -543.955798 where: bonds (distance) C4'-P energy: -90.131 bonds (distance) P-C4' energy: -79.331 flat angles C4'-P-C4' energy: -121.864 flat angles P-C4'-P energy: -86.905 tors. eta vs tors. theta energy: -165.726 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1900.111180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.111180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.611939 (E_RNA) where: Base-Base interactions energy: -1354.139 where: short stacking energy: -544.141 Base-Backbone interact. energy: -1.021 local terms energy: -546.451772 where: bonds (distance) C4'-P energy: -87.385 bonds (distance) P-C4' energy: -89.053 flat angles C4'-P-C4' energy: -117.871 flat angles P-C4'-P energy: -79.222 tors. eta vs tors. theta energy: -172.921 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1836.257895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.257895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.397758 (E_RNA) where: Base-Base interactions energy: -1298.953 where: short stacking energy: -515.608 Base-Backbone interact. energy: -0.725 local terms energy: -537.719680 where: bonds (distance) C4'-P energy: -87.650 bonds (distance) P-C4' energy: -97.598 flat angles C4'-P-C4' energy: -109.841 flat angles P-C4'-P energy: -82.261 tors. eta vs tors. theta energy: -160.370 Dist. restrs. and SS energy: 1.140 (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: 484 Temperature: 1.100000 Total energy: -1777.275965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.275965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.083769 (E_RNA) where: Base-Base interactions energy: -1273.799 where: short stacking energy: -518.251 Base-Backbone interact. energy: 2.201 local terms energy: -507.485539 where: bonds (distance) C4'-P energy: -76.367 bonds (distance) P-C4' energy: -86.548 flat angles C4'-P-C4' energy: -115.193 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -155.883 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1788.595655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.595655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.468175 (E_RNA) where: Base-Base interactions energy: -1286.985 where: short stacking energy: -502.834 Base-Backbone interact. energy: -1.089 local terms energy: -502.393910 where: bonds (distance) C4'-P energy: -83.282 bonds (distance) P-C4' energy: -86.095 flat angles C4'-P-C4' energy: -106.688 flat angles P-C4'-P energy: -70.355 tors. eta vs tors. theta energy: -155.974 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1723.792014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.792014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.142407 (E_RNA) where: Base-Base interactions energy: -1231.075 where: short stacking energy: -501.267 Base-Backbone interact. energy: -0.227 local terms energy: -494.840578 where: bonds (distance) C4'-P energy: -89.791 bonds (distance) P-C4' energy: -87.285 flat angles C4'-P-C4' energy: -92.477 flat angles P-C4'-P energy: -63.440 tors. eta vs tors. theta energy: -161.847 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1688.208258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.208258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.337591 (E_RNA) where: Base-Base interactions energy: -1227.054 where: short stacking energy: -487.454 Base-Backbone interact. energy: -0.653 local terms energy: -461.630509 where: bonds (distance) C4'-P energy: -87.790 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -99.745 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -154.435 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1667.733970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.733970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.517672 (E_RNA) where: Base-Base interactions energy: -1194.060 where: short stacking energy: -456.313 Base-Backbone interact. energy: 0.284 local terms energy: -475.742037 where: bonds (distance) C4'-P energy: -78.631 bonds (distance) P-C4' energy: -90.138 flat angles C4'-P-C4' energy: -99.765 flat angles P-C4'-P energy: -62.192 tors. eta vs tors. theta energy: -145.016 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1659.616889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.616889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.118423 (E_RNA) where: Base-Base interactions energy: -1226.663 where: short stacking energy: -470.943 Base-Backbone interact. energy: 0.851 local terms energy: -436.306939 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -78.557 flat angles C4'-P-C4' energy: -76.171 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -142.214 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1962.529663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.529663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.910419 (E_RNA) where: Base-Base interactions energy: -1388.525 where: short stacking energy: -572.585 Base-Backbone interact. energy: 0.445 local terms energy: -575.830953 where: bonds (distance) C4'-P energy: -99.076 bonds (distance) P-C4' energy: -104.614 flat angles C4'-P-C4' energy: -116.482 flat angles P-C4'-P energy: -82.380 tors. eta vs tors. theta energy: -173.279 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1920.982842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.982842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.532964 (E_RNA) where: Base-Base interactions energy: -1381.486 where: short stacking energy: -536.927 Base-Backbone interact. energy: 1.245 local terms energy: -541.292019 where: bonds (distance) C4'-P energy: -81.918 bonds (distance) P-C4' energy: -95.548 flat angles C4'-P-C4' energy: -116.150 flat angles P-C4'-P energy: -79.294 tors. eta vs tors. theta energy: -168.382 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1895.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.698312 (E_RNA) where: Base-Base interactions energy: -1355.409 where: short stacking energy: -557.405 Base-Backbone interact. energy: 0.183 local terms energy: -541.471777 where: bonds (distance) C4'-P energy: -80.405 bonds (distance) P-C4' energy: -92.786 flat angles C4'-P-C4' energy: -113.954 flat angles P-C4'-P energy: -82.821 tors. eta vs tors. theta energy: -171.506 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1838.899657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.899657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.680217 (E_RNA) where: Base-Base interactions energy: -1312.749 where: short stacking energy: -530.096 Base-Backbone interact. energy: -0.793 local terms energy: -527.139008 where: bonds (distance) C4'-P energy: -89.443 bonds (distance) P-C4' energy: -91.346 flat angles C4'-P-C4' energy: -109.229 flat angles P-C4'-P energy: -74.166 tors. eta vs tors. theta energy: -162.955 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1793.008299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.008299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.687134 (E_RNA) where: Base-Base interactions energy: -1266.480 where: short stacking energy: -505.665 Base-Backbone interact. energy: -0.894 local terms energy: -527.312890 where: bonds (distance) C4'-P energy: -85.649 bonds (distance) P-C4' energy: -93.941 flat angles C4'-P-C4' energy: -107.299 flat angles P-C4'-P energy: -81.562 tors. eta vs tors. theta energy: -158.862 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1761.390768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.390768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.761794 (E_RNA) where: Base-Base interactions energy: -1259.689 where: short stacking energy: -507.452 Base-Backbone interact. energy: 0.796 local terms energy: -503.868430 where: bonds (distance) C4'-P energy: -81.455 bonds (distance) P-C4' energy: -85.524 flat angles C4'-P-C4' energy: -103.759 flat angles P-C4'-P energy: -75.930 tors. eta vs tors. theta energy: -157.201 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1718.727527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.727527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.799282 (E_RNA) where: Base-Base interactions energy: -1242.628 where: short stacking energy: -500.250 Base-Backbone interact. energy: -1.285 local terms energy: -476.886374 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -75.711 flat angles C4'-P-C4' energy: -105.715 flat angles P-C4'-P energy: -71.930 tors. eta vs tors. theta energy: -148.829 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1693.755413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.755413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.095259 (E_RNA) where: Base-Base interactions energy: -1209.426 where: short stacking energy: -483.828 Base-Backbone interact. energy: -0.370 local terms energy: -485.298799 where: bonds (distance) C4'-P energy: -76.123 bonds (distance) P-C4' energy: -85.503 flat angles C4'-P-C4' energy: -101.994 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -158.965 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1622.435992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.435992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.710889 (E_RNA) where: Base-Base interactions energy: -1171.921 where: short stacking energy: -455.742 Base-Backbone interact. energy: 3.039 local terms energy: -457.828248 where: bonds (distance) C4'-P energy: -92.026 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -98.999 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -144.098 Dist. restrs. and SS energy: 4.275 (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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1642.305219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.305219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.749418 (E_RNA) where: Base-Base interactions energy: -1202.972 where: short stacking energy: -476.572 Base-Backbone interact. energy: -1.162 local terms energy: -440.615344 where: bonds (distance) C4'-P energy: -79.913 bonds (distance) P-C4' energy: -71.816 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -147.714 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1945.390576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.390576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.402015 (E_RNA) where: Base-Base interactions energy: -1367.298 where: short stacking energy: -556.209 Base-Backbone interact. energy: -1.214 local terms energy: -577.890182 where: bonds (distance) C4'-P energy: -103.992 bonds (distance) P-C4' energy: -91.866 flat angles C4'-P-C4' energy: -120.833 flat angles P-C4'-P energy: -85.351 tors. eta vs tors. theta energy: -175.848 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1947.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.133378 (E_RNA) where: Base-Base interactions energy: -1404.475 where: short stacking energy: -576.677 Base-Backbone interact. energy: 1.333 local terms energy: -545.990823 where: bonds (distance) C4'-P energy: -85.157 bonds (distance) P-C4' energy: -100.042 flat angles C4'-P-C4' energy: -111.696 flat angles P-C4'-P energy: -76.094 tors. eta vs tors. theta energy: -173.003 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1901.599919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.599919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.282276 (E_RNA) where: Base-Base interactions energy: -1356.920 where: short stacking energy: -544.913 Base-Backbone interact. energy: -0.386 local terms energy: -544.976564 where: bonds (distance) C4'-P energy: -90.365 bonds (distance) P-C4' energy: -89.107 flat angles C4'-P-C4' energy: -115.518 flat angles P-C4'-P energy: -76.657 tors. eta vs tors. theta energy: -173.330 Dist. restrs. and SS energy: 0.682 (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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1827.996330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.996330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.216178 (E_RNA) where: Base-Base interactions energy: -1290.792 where: short stacking energy: -518.881 Base-Backbone interact. energy: -0.884 local terms energy: -537.540537 where: bonds (distance) C4'-P energy: -88.533 bonds (distance) P-C4' energy: -97.578 flat angles C4'-P-C4' energy: -116.532 flat angles P-C4'-P energy: -78.711 tors. eta vs tors. theta energy: -156.186 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1799.753874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.753874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.153839 (E_RNA) where: Base-Base interactions energy: -1272.828 where: short stacking energy: -506.047 Base-Backbone interact. energy: -1.722 local terms energy: -526.604107 where: bonds (distance) C4'-P energy: -92.012 bonds (distance) P-C4' energy: -85.069 flat angles C4'-P-C4' energy: -108.837 flat angles P-C4'-P energy: -85.950 tors. eta vs tors. theta energy: -154.737 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1753.903044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.903044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.790792 (E_RNA) where: Base-Base interactions energy: -1273.413 where: short stacking energy: -502.490 Base-Backbone interact. energy: -0.939 local terms energy: -480.439386 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -80.807 flat angles C4'-P-C4' energy: -105.955 flat angles P-C4'-P energy: -61.481 tors. eta vs tors. theta energy: -158.524 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1747.745704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.745704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.183003 (E_RNA) where: Base-Base interactions energy: -1269.595 where: short stacking energy: -496.336 Base-Backbone interact. energy: -0.539 local terms energy: -479.048541 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -69.216 flat angles C4'-P-C4' energy: -102.527 flat angles P-C4'-P energy: -68.178 tors. eta vs tors. theta energy: -158.037 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1708.917459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.917459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.669816 (E_RNA) where: Base-Base interactions energy: -1241.756 where: short stacking energy: -485.817 Base-Backbone interact. energy: -1.620 local terms energy: -467.293383 where: bonds (distance) C4'-P energy: -78.563 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -97.668 flat angles P-C4'-P energy: -65.397 tors. eta vs tors. theta energy: -152.872 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1684.898858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.898858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.121970 (E_RNA) where: Base-Base interactions energy: -1214.308 where: short stacking energy: -477.058 Base-Backbone interact. energy: -1.500 local terms energy: -471.314289 where: bonds (distance) C4'-P energy: -92.139 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -105.976 flat angles P-C4'-P energy: -59.697 tors. eta vs tors. theta energy: -140.768 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1602.224653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.224653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.512621 (E_RNA) where: Base-Base interactions energy: -1159.817 where: short stacking energy: -457.419 Base-Backbone interact. energy: -1.314 local terms energy: -445.380703 where: bonds (distance) C4'-P energy: -80.959 bonds (distance) P-C4' energy: -82.790 flat angles C4'-P-C4' energy: -93.476 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -142.238 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1986.768981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.768981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.665160 (E_RNA) where: Base-Base interactions energy: -1417.373 where: short stacking energy: -587.542 Base-Backbone interact. energy: -0.804 local terms energy: -569.488376 where: bonds (distance) C4'-P energy: -96.759 bonds (distance) P-C4' energy: -95.263 flat angles C4'-P-C4' energy: -121.283 flat angles P-C4'-P energy: -76.764 tors. eta vs tors. theta energy: -179.419 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1923.864301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.864301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.070214 (E_RNA) where: Base-Base interactions energy: -1372.003 where: short stacking energy: -543.089 Base-Backbone interact. energy: -1.824 local terms energy: -551.243193 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -92.694 flat angles C4'-P-C4' energy: -121.712 flat angles P-C4'-P energy: -82.511 tors. eta vs tors. theta energy: -168.832 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1886.468521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.468521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.330901 (E_RNA) where: Base-Base interactions energy: -1322.223 where: short stacking energy: -526.344 Base-Backbone interact. energy: -1.195 local terms energy: -564.913282 where: bonds (distance) C4'-P energy: -98.704 bonds (distance) P-C4' energy: -96.601 flat angles C4'-P-C4' energy: -117.808 flat angles P-C4'-P energy: -78.100 tors. eta vs tors. theta energy: -173.700 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1809.079430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.079430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.445758 (E_RNA) where: Base-Base interactions energy: -1313.007 where: short stacking energy: -521.085 Base-Backbone interact. energy: 1.740 local terms energy: -499.179115 where: bonds (distance) C4'-P energy: -80.903 bonds (distance) P-C4' energy: -82.768 flat angles C4'-P-C4' energy: -105.114 flat angles P-C4'-P energy: -71.653 tors. eta vs tors. theta energy: -158.742 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: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1793.999355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.999355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.902875 (E_RNA) where: Base-Base interactions energy: -1268.318 where: short stacking energy: -501.291 Base-Backbone interact. energy: -0.796 local terms energy: -525.788330 where: bonds (distance) C4'-P energy: -92.529 bonds (distance) P-C4' energy: -96.553 flat angles C4'-P-C4' energy: -105.874 flat angles P-C4'-P energy: -80.741 tors. eta vs tors. theta energy: -150.091 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1781.926572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.926572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.540504 (E_RNA) where: Base-Base interactions energy: -1276.047 where: short stacking energy: -503.309 Base-Backbone interact. energy: 0.019 local terms energy: -507.512113 where: bonds (distance) C4'-P energy: -85.242 bonds (distance) P-C4' energy: -81.774 flat angles C4'-P-C4' energy: -116.486 flat angles P-C4'-P energy: -70.321 tors. eta vs tors. theta energy: -153.689 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1729.663655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.663655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.257764 (E_RNA) where: Base-Base interactions energy: -1244.959 where: short stacking energy: -501.589 Base-Backbone interact. energy: -0.164 local terms energy: -486.135143 where: bonds (distance) C4'-P energy: -69.405 bonds (distance) P-C4' energy: -86.113 flat angles C4'-P-C4' energy: -104.301 flat angles P-C4'-P energy: -65.651 tors. eta vs tors. theta energy: -160.665 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1693.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.079728 (E_RNA) where: Base-Base interactions energy: -1237.620 where: short stacking energy: -472.090 Base-Backbone interact. energy: -0.678 local terms energy: -456.782062 where: bonds (distance) C4'-P energy: -72.399 bonds (distance) P-C4' energy: -75.682 flat angles C4'-P-C4' energy: -95.901 flat angles P-C4'-P energy: -62.938 tors. eta vs tors. theta energy: -149.861 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1695.542898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.514104 (E_RNA) where: Base-Base interactions energy: -1233.223 where: short stacking energy: -486.140 Base-Backbone interact. energy: -3.114 local terms energy: -461.176923 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -78.872 flat angles C4'-P-C4' energy: -103.244 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -147.693 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1581.182216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.182216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.090047 (E_RNA) where: Base-Base interactions energy: -1166.444 where: short stacking energy: -447.898 Base-Backbone interact. energy: 0.009 local terms energy: -417.655032 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -81.312 flat angles P-C4'-P energy: -64.914 tors. eta vs tors. theta energy: -136.676 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1947.635692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.635692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.750783 (E_RNA) where: Base-Base interactions energy: -1401.797 where: short stacking energy: -553.602 Base-Backbone interact. energy: 1.635 local terms energy: -548.588153 where: bonds (distance) C4'-P energy: -87.080 bonds (distance) P-C4' energy: -99.660 flat angles C4'-P-C4' energy: -113.048 flat angles P-C4'-P energy: -81.671 tors. eta vs tors. theta energy: -167.129 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1913.944063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.944063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.316963 (E_RNA) where: Base-Base interactions energy: -1372.702 where: short stacking energy: -561.357 Base-Backbone interact. energy: -0.511 local terms energy: -542.103398 where: bonds (distance) C4'-P energy: -84.311 bonds (distance) P-C4' energy: -88.462 flat angles C4'-P-C4' energy: -105.964 flat angles P-C4'-P energy: -90.531 tors. eta vs tors. theta energy: -172.836 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: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1913.501823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.501823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.618030 (E_RNA) where: Base-Base interactions energy: -1357.020 where: short stacking energy: -548.102 Base-Backbone interact. energy: -0.566 local terms energy: -557.032314 where: bonds (distance) C4'-P energy: -97.048 bonds (distance) P-C4' energy: -96.303 flat angles C4'-P-C4' energy: -114.111 flat angles P-C4'-P energy: -78.760 tors. eta vs tors. theta energy: -170.809 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1832.373584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.373584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.247903 (E_RNA) where: Base-Base interactions energy: -1303.554 where: short stacking energy: -520.286 Base-Backbone interact. energy: -0.575 local terms energy: -529.119042 where: bonds (distance) C4'-P energy: -98.344 bonds (distance) P-C4' energy: -77.991 flat angles C4'-P-C4' energy: -108.689 flat angles P-C4'-P energy: -77.931 tors. eta vs tors. theta energy: -166.164 Dist. restrs. and SS energy: 0.874 (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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1800.585568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.504033 (E_RNA) where: Base-Base interactions energy: -1283.720 where: short stacking energy: -508.013 Base-Backbone interact. energy: -0.502 local terms energy: -518.282785 where: bonds (distance) C4'-P energy: -78.810 bonds (distance) P-C4' energy: -79.928 flat angles C4'-P-C4' energy: -111.569 flat angles P-C4'-P energy: -87.938 tors. eta vs tors. theta energy: -160.037 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1766.070783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.070783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.891159 (E_RNA) where: Base-Base interactions energy: -1260.861 where: short stacking energy: -502.146 Base-Backbone interact. energy: -1.941 local terms energy: -505.089213 where: bonds (distance) C4'-P energy: -76.818 bonds (distance) P-C4' energy: -96.362 flat angles C4'-P-C4' energy: -108.669 flat angles P-C4'-P energy: -72.716 tors. eta vs tors. theta energy: -150.525 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1728.876166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.876166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.730967 (E_RNA) where: Base-Base interactions energy: -1241.931 where: short stacking energy: -473.278 Base-Backbone interact. energy: 0.687 local terms energy: -488.487168 where: bonds (distance) C4'-P energy: -90.582 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -106.786 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -146.897 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1684.665489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.665489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.705068 (E_RNA) where: Base-Base interactions energy: -1227.454 where: short stacking energy: -468.786 Base-Backbone interact. energy: -0.103 local terms energy: -460.148122 where: bonds (distance) C4'-P energy: -81.260 bonds (distance) P-C4' energy: -70.701 flat angles C4'-P-C4' energy: -108.962 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -142.253 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1651.583015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.583015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.613165 (E_RNA) where: Base-Base interactions energy: -1193.731 where: short stacking energy: -469.192 Base-Backbone interact. energy: -0.392 local terms energy: -461.490506 where: bonds (distance) C4'-P energy: -79.815 bonds (distance) P-C4' energy: -68.821 flat angles C4'-P-C4' energy: -93.333 flat angles P-C4'-P energy: -69.529 tors. eta vs tors. theta energy: -149.992 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: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1633.332109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.332109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.093474 (E_RNA) where: Base-Base interactions energy: -1200.513 where: short stacking energy: -473.508 Base-Backbone interact. energy: -0.783 local terms energy: -433.797094 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -85.521 flat angles P-C4'-P energy: -57.112 tors. eta vs tors. theta energy: -156.087 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2004.226323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.226323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.003535 (E_RNA) where: Base-Base interactions energy: -1430.520 where: short stacking energy: -577.456 Base-Backbone interact. energy: 0.418 local terms energy: -574.900800 where: bonds (distance) C4'-P energy: -93.467 bonds (distance) P-C4' energy: -102.260 flat angles C4'-P-C4' energy: -118.557 flat angles P-C4'-P energy: -86.279 tors. eta vs tors. theta energy: -174.339 Dist. restrs. and SS energy: 0.777 (S_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: 489 Temperature: 0.950000 Total energy: -1940.746805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.746805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.931248 (E_RNA) where: Base-Base interactions energy: -1365.730 where: short stacking energy: -564.993 Base-Backbone interact. energy: -0.849 local terms energy: -575.353056 where: bonds (distance) C4'-P energy: -92.991 bonds (distance) P-C4' energy: -106.158 flat angles C4'-P-C4' energy: -116.844 flat angles P-C4'-P energy: -79.376 tors. eta vs tors. theta energy: -179.984 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: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1878.585638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.585638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.790591 (E_RNA) where: Base-Base interactions energy: -1339.810 where: short stacking energy: -541.152 Base-Backbone interact. energy: -1.106 local terms energy: -538.874560 where: bonds (distance) C4'-P energy: -88.741 bonds (distance) P-C4' energy: -93.837 flat angles C4'-P-C4' energy: -109.808 flat angles P-C4'-P energy: -76.364 tors. eta vs tors. theta energy: -170.125 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1839.104396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.104396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.152608 (E_RNA) where: Base-Base interactions energy: -1304.317 where: short stacking energy: -529.472 Base-Backbone interact. energy: -1.566 local terms energy: -535.269297 where: bonds (distance) C4'-P energy: -95.859 bonds (distance) P-C4' energy: -84.688 flat angles C4'-P-C4' energy: -106.108 flat angles P-C4'-P energy: -81.744 tors. eta vs tors. theta energy: -166.870 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1819.608428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.608428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.218228 (E_RNA) where: Base-Base interactions energy: -1283.442 where: short stacking energy: -537.019 Base-Backbone interact. energy: -1.347 local terms energy: -537.429644 where: bonds (distance) C4'-P energy: -86.170 bonds (distance) P-C4' energy: -102.055 flat angles C4'-P-C4' energy: -113.530 flat angles P-C4'-P energy: -72.543 tors. eta vs tors. theta energy: -163.131 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: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1770.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.966241 (E_RNA) where: Base-Base interactions energy: -1268.311 where: short stacking energy: -497.195 Base-Backbone interact. energy: -1.446 local terms energy: -502.209397 where: bonds (distance) C4'-P energy: -85.816 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -112.932 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -157.189 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1750.419636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.419636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.763911 (E_RNA) where: Base-Base interactions energy: -1276.272 where: short stacking energy: -514.162 Base-Backbone interact. energy: -0.745 local terms energy: -474.747225 where: bonds (distance) C4'-P energy: -84.587 bonds (distance) P-C4' energy: -84.942 flat angles C4'-P-C4' energy: -95.822 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -153.086 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1692.109529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.109529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.473898 (E_RNA) where: Base-Base interactions energy: -1223.946 where: short stacking energy: -471.784 Base-Backbone interact. energy: 4.574 local terms energy: -474.102201 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -111.656 flat angles P-C4'-P energy: -62.500 tors. eta vs tors. theta energy: -149.919 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1665.307249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.307249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.374659 (E_RNA) where: Base-Base interactions energy: -1198.796 where: short stacking energy: -468.793 Base-Backbone interact. energy: -1.089 local terms energy: -470.490035 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -104.270 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -154.678 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1622.714473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.714473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.860202 (E_RNA) where: Base-Base interactions energy: -1168.083 where: short stacking energy: -440.671 Base-Backbone interact. energy: 0.879 local terms energy: -457.656424 where: bonds (distance) C4'-P energy: -72.998 bonds (distance) P-C4' energy: -86.577 flat angles C4'-P-C4' energy: -94.568 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -147.022 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1956.482035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.482035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.475225 (E_RNA) where: Base-Base interactions energy: -1399.836 where: short stacking energy: -570.164 Base-Backbone interact. energy: -0.604 local terms energy: -557.035693 where: bonds (distance) C4'-P energy: -92.671 bonds (distance) P-C4' energy: -97.306 flat angles C4'-P-C4' energy: -118.310 flat angles P-C4'-P energy: -74.006 tors. eta vs tors. theta energy: -174.742 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1946.514190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.514190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.308216 (E_RNA) where: Base-Base interactions energy: -1400.467 where: short stacking energy: -553.215 Base-Backbone interact. energy: 0.310 local terms energy: -547.150787 where: bonds (distance) C4'-P energy: -101.368 bonds (distance) P-C4' energy: -96.043 flat angles C4'-P-C4' energy: -105.580 flat angles P-C4'-P energy: -74.624 tors. eta vs tors. theta energy: -169.535 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1890.833609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.833609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.655912 (E_RNA) where: Base-Base interactions energy: -1344.888 where: short stacking energy: -555.849 Base-Backbone interact. energy: -0.622 local terms energy: -546.146051 where: bonds (distance) C4'-P energy: -101.323 bonds (distance) P-C4' energy: -85.710 flat angles C4'-P-C4' energy: -108.307 flat angles P-C4'-P energy: -79.563 tors. eta vs tors. theta energy: -171.243 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1835.467111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.392113 (E_RNA) where: Base-Base interactions energy: -1312.523 where: short stacking energy: -528.032 Base-Backbone interact. energy: 0.183 local terms energy: -524.052324 where: bonds (distance) C4'-P energy: -87.296 bonds (distance) P-C4' energy: -80.407 flat angles C4'-P-C4' energy: -113.235 flat angles P-C4'-P energy: -80.285 tors. eta vs tors. theta energy: -162.829 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1786.763362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.763362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.612987 (E_RNA) where: Base-Base interactions energy: -1272.792 where: short stacking energy: -520.470 Base-Backbone interact. energy: -0.538 local terms energy: -515.283309 where: bonds (distance) C4'-P energy: -93.378 bonds (distance) P-C4' energy: -71.656 flat angles C4'-P-C4' energy: -117.066 flat angles P-C4'-P energy: -73.185 tors. eta vs tors. theta energy: -159.998 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1766.406841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.406841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.662589 (E_RNA) where: Base-Base interactions energy: -1280.773 where: short stacking energy: -513.900 Base-Backbone interact. energy: -0.590 local terms energy: -486.299292 where: bonds (distance) C4'-P energy: -77.908 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -113.475 flat angles P-C4'-P energy: -63.211 tors. eta vs tors. theta energy: -155.297 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1713.115671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.115671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.334262 (E_RNA) where: Base-Base interactions energy: -1234.763 where: short stacking energy: -486.193 Base-Backbone interact. energy: 1.922 local terms energy: -481.493307 where: bonds (distance) C4'-P energy: -78.907 bonds (distance) P-C4' energy: -90.193 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -158.108 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1711.694197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.694197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.098351 (E_RNA) where: Base-Base interactions energy: -1221.514 where: short stacking energy: -477.932 Base-Backbone interact. energy: -1.495 local terms energy: -491.089109 where: bonds (distance) C4'-P energy: -93.653 bonds (distance) P-C4' energy: -85.715 flat angles C4'-P-C4' energy: -94.983 flat angles P-C4'-P energy: -63.312 tors. eta vs tors. theta energy: -153.426 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1682.578512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.578512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.624079 (E_RNA) where: Base-Base interactions energy: -1216.524 where: short stacking energy: -476.558 Base-Backbone interact. energy: -0.409 local terms energy: -467.690435 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -89.831 flat angles C4'-P-C4' energy: -94.293 flat angles P-C4'-P energy: -72.752 tors. eta vs tors. theta energy: -147.679 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1649.728701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.728701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.845482 (E_RNA) where: Base-Base interactions energy: -1204.039 where: short stacking energy: -478.320 Base-Backbone interact. energy: -0.523 local terms energy: -447.283588 where: bonds (distance) C4'-P energy: -77.224 bonds (distance) P-C4' energy: -81.499 flat angles C4'-P-C4' energy: -90.208 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -140.067 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1958.282060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.282060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.891847 (E_RNA) where: Base-Base interactions energy: -1404.576 where: short stacking energy: -579.513 Base-Backbone interact. energy: -0.769 local terms energy: -553.547419 where: bonds (distance) C4'-P energy: -85.839 bonds (distance) P-C4' energy: -104.027 flat angles C4'-P-C4' energy: -116.071 flat angles P-C4'-P energy: -71.931 tors. eta vs tors. theta energy: -175.680 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1931.660400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.660400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.742995 (E_RNA) where: Base-Base interactions energy: -1382.061 where: short stacking energy: -548.254 Base-Backbone interact. energy: -0.795 local terms energy: -549.886320 where: bonds (distance) C4'-P energy: -91.823 bonds (distance) P-C4' energy: -93.133 flat angles C4'-P-C4' energy: -110.503 flat angles P-C4'-P energy: -79.572 tors. eta vs tors. theta energy: -174.856 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1876.995472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.995472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.744838 (E_RNA) where: Base-Base interactions energy: -1315.578 where: short stacking energy: -527.818 Base-Backbone interact. energy: -1.472 local terms energy: -560.695324 where: bonds (distance) C4'-P energy: -87.621 bonds (distance) P-C4' energy: -104.241 flat angles C4'-P-C4' energy: -111.487 flat angles P-C4'-P energy: -85.469 tors. eta vs tors. theta energy: -171.878 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1825.096575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.096575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.893757 (E_RNA) where: Base-Base interactions energy: -1307.555 where: short stacking energy: -528.743 Base-Backbone interact. energy: -0.082 local terms energy: -518.256981 where: bonds (distance) C4'-P energy: -77.609 bonds (distance) P-C4' energy: -97.427 flat angles C4'-P-C4' energy: -102.203 flat angles P-C4'-P energy: -74.570 tors. eta vs tors. theta energy: -166.448 Dist. restrs. and SS energy: 0.797 (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: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1797.970372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.970372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.953399 (E_RNA) where: Base-Base interactions energy: -1283.600 where: short stacking energy: -531.836 Base-Backbone interact. energy: -0.341 local terms energy: -516.013363 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -85.205 flat angles C4'-P-C4' energy: -113.985 flat angles P-C4'-P energy: -78.959 tors. eta vs tors. theta energy: -167.257 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1745.759111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.759111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.650427 (E_RNA) where: Base-Base interactions energy: -1245.915 where: short stacking energy: -480.468 Base-Backbone interact. energy: -2.100 local terms energy: -498.635530 where: bonds (distance) C4'-P energy: -84.484 bonds (distance) P-C4' energy: -83.767 flat angles C4'-P-C4' energy: -103.394 flat angles P-C4'-P energy: -72.265 tors. eta vs tors. theta energy: -154.724 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1725.012831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.012831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.555822 (E_RNA) where: Base-Base interactions energy: -1251.582 where: short stacking energy: -492.213 Base-Backbone interact. energy: 1.005 local terms energy: -475.979283 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -87.262 flat angles C4'-P-C4' energy: -91.069 flat angles P-C4'-P energy: -77.398 tors. eta vs tors. theta energy: -144.138 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1695.169146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.169146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.133896 (E_RNA) where: Base-Base interactions energy: -1237.770 where: short stacking energy: -475.502 Base-Backbone interact. energy: 0.178 local terms energy: -459.542452 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -107.153 flat angles P-C4'-P energy: -66.351 tors. eta vs tors. theta energy: -145.028 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1667.483066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.483066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.331198 (E_RNA) where: Base-Base interactions energy: -1209.726 where: short stacking energy: -487.025 Base-Backbone interact. energy: -1.215 local terms energy: -458.391106 where: bonds (distance) C4'-P energy: -68.166 bonds (distance) P-C4' energy: -72.994 flat angles C4'-P-C4' energy: -100.147 flat angles P-C4'-P energy: -72.725 tors. eta vs tors. theta energy: -144.359 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: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1631.728556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.728556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.004474 (E_RNA) where: Base-Base interactions energy: -1178.794 where: short stacking energy: -459.135 Base-Backbone interact. energy: -1.473 local terms energy: -453.737622 where: bonds (distance) C4'-P energy: -80.643 bonds (distance) P-C4' energy: -75.978 flat angles C4'-P-C4' energy: -100.924 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -144.789 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1963.773613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.773613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.320720 (E_RNA) where: Base-Base interactions energy: -1381.901 where: short stacking energy: -580.811 Base-Backbone interact. energy: 0.842 local terms energy: -583.261628 where: bonds (distance) C4'-P energy: -100.700 bonds (distance) P-C4' energy: -104.979 flat angles C4'-P-C4' energy: -111.236 flat angles P-C4'-P energy: -85.373 tors. eta vs tors. theta energy: -180.974 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1922.834839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.834839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.699283 (E_RNA) where: Base-Base interactions energy: -1369.167 where: short stacking energy: -548.542 Base-Backbone interact. energy: -0.957 local terms energy: -553.574569 where: bonds (distance) C4'-P energy: -97.633 bonds (distance) P-C4' energy: -90.860 flat angles C4'-P-C4' energy: -121.016 flat angles P-C4'-P energy: -69.821 tors. eta vs tors. theta energy: -174.244 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1881.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.266072 (E_RNA) where: Base-Base interactions energy: -1341.913 where: short stacking energy: -536.617 Base-Backbone interact. energy: 0.733 local terms energy: -541.086153 where: bonds (distance) C4'-P energy: -93.375 bonds (distance) P-C4' energy: -95.679 flat angles C4'-P-C4' energy: -111.129 flat angles P-C4'-P energy: -71.814 tors. eta vs tors. theta energy: -169.089 Dist. restrs. and SS energy: 0.694 (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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1873.202970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.202970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.520801 (E_RNA) where: Base-Base interactions energy: -1333.587 where: short stacking energy: -542.603 Base-Backbone interact. energy: 0.148 local terms energy: -541.082174 where: bonds (distance) C4'-P energy: -89.514 bonds (distance) P-C4' energy: -87.906 flat angles C4'-P-C4' energy: -108.435 flat angles P-C4'-P energy: -82.657 tors. eta vs tors. theta energy: -172.570 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1787.718649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.718649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.147300 (E_RNA) where: Base-Base interactions energy: -1267.457 where: short stacking energy: -518.107 Base-Backbone interact. energy: -0.484 local terms energy: -521.206593 where: bonds (distance) C4'-P energy: -92.175 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -111.711 flat angles P-C4'-P energy: -74.982 tors. eta vs tors. theta energy: -164.522 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1808.916827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.916827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.733324 (E_RNA) where: Base-Base interactions energy: -1304.408 where: short stacking energy: -535.344 Base-Backbone interact. energy: -0.578 local terms energy: -504.746562 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -77.821 flat angles C4'-P-C4' energy: -105.505 flat angles P-C4'-P energy: -71.030 tors. eta vs tors. theta energy: -170.625 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1720.126474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.126474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.811939 (E_RNA) where: Base-Base interactions energy: -1244.848 where: short stacking energy: -496.296 Base-Backbone interact. energy: -0.404 local terms energy: -479.559658 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -100.816 flat angles P-C4'-P energy: -78.251 tors. eta vs tors. theta energy: -150.616 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1712.017122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.017122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.728396 (E_RNA) where: Base-Base interactions energy: -1234.028 where: short stacking energy: -479.330 Base-Backbone interact. energy: -0.427 local terms energy: -479.272738 where: bonds (distance) C4'-P energy: -81.817 bonds (distance) P-C4' energy: -87.611 flat angles C4'-P-C4' energy: -102.759 flat angles P-C4'-P energy: -66.714 tors. eta vs tors. theta energy: -140.371 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1667.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.949064 (E_RNA) where: Base-Base interactions energy: -1208.698 where: short stacking energy: -468.998 Base-Backbone interact. energy: 1.250 local terms energy: -461.500859 where: bonds (distance) C4'-P energy: -80.543 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -98.547 flat angles P-C4'-P energy: -61.813 tors. eta vs tors. theta energy: -150.557 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1641.455110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.455110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.838652 (E_RNA) where: Base-Base interactions energy: -1201.034 where: short stacking energy: -480.212 Base-Backbone interact. energy: -0.257 local terms energy: -441.546834 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -154.632 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1951.329818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.329818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.458491 (E_RNA) where: Base-Base interactions energy: -1389.465 where: short stacking energy: -577.516 Base-Backbone interact. energy: 0.103 local terms energy: -563.095957 where: bonds (distance) C4'-P energy: -87.646 bonds (distance) P-C4' energy: -98.994 flat angles C4'-P-C4' energy: -112.949 flat angles P-C4'-P energy: -83.873 tors. eta vs tors. theta energy: -179.634 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1923.986664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.986664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.200833 (E_RNA) where: Base-Base interactions energy: -1387.118 where: short stacking energy: -556.785 Base-Backbone interact. energy: -1.452 local terms energy: -536.630449 where: bonds (distance) C4'-P energy: -85.461 bonds (distance) P-C4' energy: -91.280 flat angles C4'-P-C4' energy: -113.968 flat angles P-C4'-P energy: -78.054 tors. eta vs tors. theta energy: -167.869 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1879.600217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.600217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.236534 (E_RNA) where: Base-Base interactions energy: -1345.204 where: short stacking energy: -550.890 Base-Backbone interact. energy: 6.318 local terms energy: -541.350403 where: bonds (distance) C4'-P energy: -83.390 bonds (distance) P-C4' energy: -89.357 flat angles C4'-P-C4' energy: -111.972 flat angles P-C4'-P energy: -81.851 tors. eta vs tors. theta energy: -174.780 Dist. restrs. and SS energy: 0.636 (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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1872.587509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.587509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.866279 (E_RNA) where: Base-Base interactions energy: -1322.260 where: short stacking energy: -538.300 Base-Backbone interact. energy: -1.121 local terms energy: -550.485282 where: bonds (distance) C4'-P energy: -89.162 bonds (distance) P-C4' energy: -106.212 flat angles C4'-P-C4' energy: -105.229 flat angles P-C4'-P energy: -76.526 tors. eta vs tors. theta energy: -173.356 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1798.986864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.986864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.695784 (E_RNA) where: Base-Base interactions energy: -1287.344 where: short stacking energy: -528.091 Base-Backbone interact. energy: -0.096 local terms energy: -513.256504 where: bonds (distance) C4'-P energy: -84.946 bonds (distance) P-C4' energy: -84.201 flat angles C4'-P-C4' energy: -111.877 flat angles P-C4'-P energy: -71.522 tors. eta vs tors. theta energy: -160.710 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1752.602283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.602283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.489699 (E_RNA) where: Base-Base interactions energy: -1259.394 where: short stacking energy: -495.045 Base-Backbone interact. energy: -0.836 local terms energy: -494.259566 where: bonds (distance) C4'-P energy: -87.820 bonds (distance) P-C4' energy: -73.772 flat angles C4'-P-C4' energy: -110.027 flat angles P-C4'-P energy: -67.625 tors. eta vs tors. theta energy: -155.015 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1726.768836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.768836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.236036 (E_RNA) where: Base-Base interactions energy: -1241.114 where: short stacking energy: -498.730 Base-Backbone interact. energy: -1.313 local terms energy: -486.808564 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -105.221 flat angles P-C4'-P energy: -72.926 tors. eta vs tors. theta energy: -152.849 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: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1698.479985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.479985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.916506 (E_RNA) where: Base-Base interactions energy: -1232.173 where: short stacking energy: -490.202 Base-Backbone interact. energy: -0.666 local terms energy: -468.077069 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -104.493 flat angles P-C4'-P energy: -59.197 tors. eta vs tors. theta energy: -153.851 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1659.632821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.632821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.494303 (E_RNA) where: Base-Base interactions energy: -1204.007 where: short stacking energy: -463.943 Base-Backbone interact. energy: -0.103 local terms energy: -457.384400 where: bonds (distance) C4'-P energy: -84.787 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -98.849 flat angles P-C4'-P energy: -63.103 tors. eta vs tors. theta energy: -148.678 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1650.393951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.393951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.649654 (E_RNA) where: Base-Base interactions energy: -1232.837 where: short stacking energy: -481.211 Base-Backbone interact. energy: 2.628 local terms energy: -422.441051 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -97.318 flat angles P-C4'-P energy: -52.894 tors. eta vs tors. theta energy: -148.285 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1969.252871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.252871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.903838 (E_RNA) where: Base-Base interactions energy: -1406.578 where: short stacking energy: -580.922 Base-Backbone interact. energy: -0.648 local terms energy: -562.678157 where: bonds (distance) C4'-P energy: -88.301 bonds (distance) P-C4' energy: -93.190 flat angles C4'-P-C4' energy: -118.479 flat angles P-C4'-P energy: -82.634 tors. eta vs tors. theta energy: -180.074 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1906.046831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.046831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.563434 (E_RNA) where: Base-Base interactions energy: -1356.768 where: short stacking energy: -529.200 Base-Backbone interact. energy: 1.123 local terms energy: -551.918370 where: bonds (distance) C4'-P energy: -94.232 bonds (distance) P-C4' energy: -97.775 flat angles C4'-P-C4' energy: -115.044 flat angles P-C4'-P energy: -78.282 tors. eta vs tors. theta energy: -166.586 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1891.954483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.954483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.049070 (E_RNA) where: Base-Base interactions energy: -1350.074 where: short stacking energy: -551.772 Base-Backbone interact. energy: -1.808 local terms energy: -542.167066 where: bonds (distance) C4'-P energy: -95.447 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -112.089 flat angles P-C4'-P energy: -71.132 tors. eta vs tors. theta energy: -179.969 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1861.271901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.271901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.261195 (E_RNA) where: Base-Base interactions energy: -1318.812 where: short stacking energy: -509.858 Base-Backbone interact. energy: -0.432 local terms energy: -543.016513 where: bonds (distance) C4'-P energy: -96.849 bonds (distance) P-C4' energy: -89.467 flat angles C4'-P-C4' energy: -116.279 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -160.649 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1798.895086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.895086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.985404 (E_RNA) where: Base-Base interactions energy: -1290.875 where: short stacking energy: -502.094 Base-Backbone interact. energy: -0.560 local terms energy: -508.550124 where: bonds (distance) C4'-P energy: -87.066 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -108.800 flat angles P-C4'-P energy: -75.254 tors. eta vs tors. theta energy: -158.417 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1758.817936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.817936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.161139 (E_RNA) where: Base-Base interactions energy: -1250.024 where: short stacking energy: -501.972 Base-Backbone interact. energy: -0.164 local terms energy: -509.973161 where: bonds (distance) C4'-P energy: -88.173 bonds (distance) P-C4' energy: -83.105 flat angles C4'-P-C4' energy: -107.279 flat angles P-C4'-P energy: -71.235 tors. eta vs tors. theta energy: -160.181 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: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1735.910873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.910873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.422940 (E_RNA) where: Base-Base interactions energy: -1253.510 where: short stacking energy: -498.769 Base-Backbone interact. energy: -1.524 local terms energy: -482.388618 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -98.579 flat angles C4'-P-C4' energy: -94.522 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -153.901 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1689.027248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.027248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.112788 (E_RNA) where: Base-Base interactions energy: -1231.540 where: short stacking energy: -481.779 Base-Backbone interact. energy: -0.477 local terms energy: -459.096139 where: bonds (distance) C4'-P energy: -84.727 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -96.627 flat angles P-C4'-P energy: -70.274 tors. eta vs tors. theta energy: -151.621 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1684.041780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.041780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.332531 (E_RNA) where: Base-Base interactions energy: -1209.539 where: short stacking energy: -477.826 Base-Backbone interact. energy: 2.171 local terms energy: -478.964874 where: bonds (distance) C4'-P energy: -81.714 bonds (distance) P-C4' energy: -82.460 flat angles C4'-P-C4' energy: -103.850 flat angles P-C4'-P energy: -61.244 tors. eta vs tors. theta energy: -149.697 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1655.106531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.106531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.637047 (E_RNA) where: Base-Base interactions energy: -1202.521 where: short stacking energy: -477.967 Base-Backbone interact. energy: -0.877 local terms energy: -454.238339 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -69.660 flat angles C4'-P-C4' energy: -101.397 flat angles P-C4'-P energy: -63.499 tors. eta vs tors. theta energy: -150.226 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: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1960.726180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.726180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.570332 (E_RNA) where: Base-Base interactions energy: -1396.381 where: short stacking energy: -579.465 Base-Backbone interact. energy: 0.279 local terms energy: -565.468050 where: bonds (distance) C4'-P energy: -98.948 bonds (distance) P-C4' energy: -97.803 flat angles C4'-P-C4' energy: -107.970 flat angles P-C4'-P energy: -80.305 tors. eta vs tors. theta energy: -180.441 Dist. restrs. and SS energy: 0.844 (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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1931.250837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.250837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.345631 (E_RNA) where: Base-Base interactions energy: -1376.012 where: short stacking energy: -542.458 Base-Backbone interact. energy: -1.557 local terms energy: -554.776676 where: bonds (distance) C4'-P energy: -93.591 bonds (distance) P-C4' energy: -101.967 flat angles C4'-P-C4' energy: -109.568 flat angles P-C4'-P energy: -75.281 tors. eta vs tors. theta energy: -174.371 Dist. restrs. and SS energy: 1.095 (S_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: 495 Temperature: 1.000000 Total energy: -1880.586097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.586097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.467082 (E_RNA) where: Base-Base interactions energy: -1354.340 where: short stacking energy: -541.701 Base-Backbone interact. energy: -0.670 local terms energy: -526.457062 where: bonds (distance) C4'-P energy: -88.854 bonds (distance) P-C4' energy: -81.576 flat angles C4'-P-C4' energy: -115.444 flat angles P-C4'-P energy: -72.201 tors. eta vs tors. theta energy: -168.382 Dist. restrs. and SS energy: 0.881 (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: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1833.327232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.327232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.240558 (E_RNA) where: Base-Base interactions energy: -1304.869 where: short stacking energy: -515.377 Base-Backbone interact. energy: 0.178 local terms energy: -529.549498 where: bonds (distance) C4'-P energy: -88.269 bonds (distance) P-C4' energy: -83.633 flat angles C4'-P-C4' energy: -110.825 flat angles P-C4'-P energy: -80.307 tors. eta vs tors. theta energy: -166.515 Dist. restrs. and SS energy: 0.913 (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: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1808.763975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.763975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.635028 (E_RNA) where: Base-Base interactions energy: -1269.089 where: short stacking energy: -515.175 Base-Backbone interact. energy: 1.167 local terms energy: -541.712475 where: bonds (distance) C4'-P energy: -96.008 bonds (distance) P-C4' energy: -89.820 flat angles C4'-P-C4' energy: -112.082 flat angles P-C4'-P energy: -80.693 tors. eta vs tors. theta energy: -163.109 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1782.129739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.129739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.253158 (E_RNA) where: Base-Base interactions energy: -1281.600 where: short stacking energy: -494.969 Base-Backbone interact. energy: -0.297 local terms energy: -501.355867 where: bonds (distance) C4'-P energy: -82.554 bonds (distance) P-C4' energy: -90.333 flat angles C4'-P-C4' energy: -102.476 flat angles P-C4'-P energy: -78.220 tors. eta vs tors. theta energy: -147.772 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1694.657864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.657864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.754429 (E_RNA) where: Base-Base interactions energy: -1239.802 where: short stacking energy: -486.605 Base-Backbone interact. energy: -0.857 local terms energy: -455.095316 where: bonds (distance) C4'-P energy: -85.065 bonds (distance) P-C4' energy: -69.448 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -64.755 tors. eta vs tors. theta energy: -146.087 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1697.627276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.627276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.623743 (E_RNA) where: Base-Base interactions energy: -1241.276 where: short stacking energy: -478.602 Base-Backbone interact. energy: -0.149 local terms energy: -457.198812 where: bonds (distance) C4'-P energy: -79.959 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -96.802 flat angles P-C4'-P energy: -65.501 tors. eta vs tors. theta energy: -142.100 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1681.569633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.408385 (E_RNA) where: Base-Base interactions energy: -1218.906 where: short stacking energy: -459.785 Base-Backbone interact. energy: -0.845 local terms energy: -462.656762 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -71.909 tors. eta vs tors. theta energy: -151.021 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1646.389643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.389643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.686174 (E_RNA) where: Base-Base interactions energy: -1191.023 where: short stacking energy: -465.772 Base-Backbone interact. energy: 1.022 local terms energy: -457.684503 where: bonds (distance) C4'-P energy: -82.894 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -88.108 flat angles P-C4'-P energy: -65.795 tors. eta vs tors. theta energy: -148.048 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1949.255884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.255884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.130062 (E_RNA) where: Base-Base interactions energy: -1374.370 where: short stacking energy: -564.612 Base-Backbone interact. energy: -0.068 local terms energy: -575.692153 where: bonds (distance) C4'-P energy: -98.091 bonds (distance) P-C4' energy: -98.218 flat angles C4'-P-C4' energy: -124.737 flat angles P-C4'-P energy: -82.614 tors. eta vs tors. theta energy: -172.032 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1939.803976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.803976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.917463 (E_RNA) where: Base-Base interactions energy: -1388.055 where: short stacking energy: -561.824 Base-Backbone interact. energy: -1.314 local terms energy: -551.548118 where: bonds (distance) C4'-P energy: -93.926 bonds (distance) P-C4' energy: -78.825 flat angles C4'-P-C4' energy: -111.029 flat angles P-C4'-P energy: -91.967 tors. eta vs tors. theta energy: -175.802 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1866.869931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.869931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.170954 (E_RNA) where: Base-Base interactions energy: -1334.669 where: short stacking energy: -545.315 Base-Backbone interact. energy: -1.437 local terms energy: -532.064689 where: bonds (distance) C4'-P energy: -93.201 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -114.586 flat angles P-C4'-P energy: -74.542 tors. eta vs tors. theta energy: -169.134 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1849.027972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.027972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.835683 (E_RNA) where: Base-Base interactions energy: -1337.960 where: short stacking energy: -519.069 Base-Backbone interact. energy: -0.131 local terms energy: -511.745209 where: bonds (distance) C4'-P energy: -81.423 bonds (distance) P-C4' energy: -84.818 flat angles C4'-P-C4' energy: -105.897 flat angles P-C4'-P energy: -75.994 tors. eta vs tors. theta energy: -163.614 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1788.952036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.952036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.008023 (E_RNA) where: Base-Base interactions energy: -1305.876 where: short stacking energy: -524.095 Base-Backbone interact. energy: 1.553 local terms energy: -485.685193 where: bonds (distance) C4'-P energy: -80.526 bonds (distance) P-C4' energy: -78.867 flat angles C4'-P-C4' energy: -111.109 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -159.727 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1769.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.876817 (E_RNA) where: Base-Base interactions energy: -1269.256 where: short stacking energy: -500.393 Base-Backbone interact. energy: 1.364 local terms energy: -502.985344 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -88.587 flat angles C4'-P-C4' energy: -109.832 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -152.346 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1729.510717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.510717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.922150 (E_RNA) where: Base-Base interactions energy: -1239.180 where: short stacking energy: -491.211 Base-Backbone interact. energy: 0.844 local terms energy: -492.586228 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -87.679 flat angles C4'-P-C4' energy: -105.451 flat angles P-C4'-P energy: -65.350 tors. eta vs tors. theta energy: -149.828 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1691.244226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.244226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.626745 (E_RNA) where: Base-Base interactions energy: -1224.795 where: short stacking energy: -472.212 Base-Backbone interact. energy: -0.856 local terms energy: -466.975320 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -86.821 flat angles C4'-P-C4' energy: -97.093 flat angles P-C4'-P energy: -72.656 tors. eta vs tors. theta energy: -143.521 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1662.903169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.903169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.627696 (E_RNA) where: Base-Base interactions energy: -1207.372 where: short stacking energy: -468.211 Base-Backbone interact. energy: -2.040 local terms energy: -455.214786 where: bonds (distance) C4'-P energy: -79.883 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -93.866 flat angles P-C4'-P energy: -66.080 tors. eta vs tors. theta energy: -144.290 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1678.847711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.847711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.755467 (E_RNA) where: Base-Base interactions energy: -1240.894 where: short stacking energy: -478.590 Base-Backbone interact. energy: -0.427 local terms energy: -439.434414 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -69.450 flat angles C4'-P-C4' energy: -91.973 flat angles P-C4'-P energy: -64.444 tors. eta vs tors. theta energy: -154.530 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: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1941.902252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.902252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.612726 (E_RNA) where: Base-Base interactions energy: -1372.846 where: short stacking energy: -567.651 Base-Backbone interact. energy: -0.417 local terms energy: -569.349677 where: bonds (distance) C4'-P energy: -95.497 bonds (distance) P-C4' energy: -101.136 flat angles C4'-P-C4' energy: -115.009 flat angles P-C4'-P energy: -82.008 tors. eta vs tors. theta energy: -175.700 Dist. restrs. and SS energy: 0.710 (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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1925.679864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.679864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.905611 (E_RNA) where: Base-Base interactions energy: -1369.768 where: short stacking energy: -555.541 Base-Backbone interact. energy: -1.518 local terms energy: -555.619831 where: bonds (distance) C4'-P energy: -95.104 bonds (distance) P-C4' energy: -95.240 flat angles C4'-P-C4' energy: -115.539 flat angles P-C4'-P energy: -85.048 tors. eta vs tors. theta energy: -164.689 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1881.426612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.426612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.837592 (E_RNA) where: Base-Base interactions energy: -1336.419 where: short stacking energy: -529.481 Base-Backbone interact. energy: -0.850 local terms energy: -545.569395 where: bonds (distance) C4'-P energy: -72.353 bonds (distance) P-C4' energy: -103.359 flat angles C4'-P-C4' energy: -112.112 flat angles P-C4'-P energy: -92.753 tors. eta vs tors. theta energy: -164.993 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1863.713251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.713251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.298301 (E_RNA) where: Base-Base interactions energy: -1325.168 where: short stacking energy: -540.658 Base-Backbone interact. energy: -1.071 local terms energy: -539.059531 where: bonds (distance) C4'-P energy: -86.074 bonds (distance) P-C4' energy: -98.903 flat angles C4'-P-C4' energy: -109.859 flat angles P-C4'-P energy: -74.039 tors. eta vs tors. theta energy: -170.185 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1826.904764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.904764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.412388 (E_RNA) where: Base-Base interactions energy: -1332.783 where: short stacking energy: -549.148 Base-Backbone interact. energy: -0.064 local terms energy: -495.565521 where: bonds (distance) C4'-P energy: -76.270 bonds (distance) P-C4' energy: -72.326 flat angles C4'-P-C4' energy: -98.361 flat angles P-C4'-P energy: -83.516 tors. eta vs tors. theta energy: -165.092 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1771.461061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.461061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.171243 (E_RNA) where: Base-Base interactions energy: -1267.195 where: short stacking energy: -490.173 Base-Backbone interact. energy: 0.566 local terms energy: -505.542642 where: bonds (distance) C4'-P energy: -87.303 bonds (distance) P-C4' energy: -87.708 flat angles C4'-P-C4' energy: -104.897 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -158.130 Dist. restrs. and SS energy: 0.710 (S_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: 497 Temperature: 1.200000 Total energy: -1721.072987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.072987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.851131 (E_RNA) where: Base-Base interactions energy: -1249.603 where: short stacking energy: -483.369 Base-Backbone interact. energy: -0.416 local terms energy: -472.832806 where: bonds (distance) C4'-P energy: -83.758 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -99.943 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -152.771 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1696.322438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.322438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.307298 (E_RNA) where: Base-Base interactions energy: -1210.916 where: short stacking energy: -474.988 Base-Backbone interact. energy: -0.033 local terms energy: -487.358390 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -106.333 flat angles P-C4'-P energy: -79.280 tors. eta vs tors. theta energy: -149.475 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1684.664998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.664998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.756407 (E_RNA) where: Base-Base interactions energy: -1229.463 where: short stacking energy: -482.257 Base-Backbone interact. energy: -2.181 local terms energy: -455.113027 where: bonds (distance) C4'-P energy: -66.542 bonds (distance) P-C4' energy: -64.262 flat angles C4'-P-C4' energy: -94.564 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -151.610 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1634.197150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.197150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.014770 (E_RNA) where: Base-Base interactions energy: -1192.970 where: short stacking energy: -454.566 Base-Backbone interact. energy: -2.302 local terms energy: -441.743454 where: bonds (distance) C4'-P energy: -71.976 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -100.793 flat angles P-C4'-P energy: -55.580 tors. eta vs tors. theta energy: -142.776 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: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1945.766892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.766892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.572871 (E_RNA) where: Base-Base interactions energy: -1382.931 where: short stacking energy: -564.295 Base-Backbone interact. energy: 0.802 local terms energy: -564.444433 where: bonds (distance) C4'-P energy: -86.903 bonds (distance) P-C4' energy: -98.892 flat angles C4'-P-C4' energy: -115.154 flat angles P-C4'-P energy: -83.501 tors. eta vs tors. theta energy: -179.995 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1922.426821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.426821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.245138 (E_RNA) where: Base-Base interactions energy: -1394.324 where: short stacking energy: -564.628 Base-Backbone interact. energy: -0.224 local terms energy: -529.697616 where: bonds (distance) C4'-P energy: -88.581 bonds (distance) P-C4' energy: -82.350 flat angles C4'-P-C4' energy: -115.738 flat angles P-C4'-P energy: -72.868 tors. eta vs tors. theta energy: -170.161 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1871.041727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.041727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.221921 (E_RNA) where: Base-Base interactions energy: -1336.202 where: short stacking energy: -535.936 Base-Backbone interact. energy: -0.173 local terms energy: -535.846789 where: bonds (distance) C4'-P energy: -89.123 bonds (distance) P-C4' energy: -91.695 flat angles C4'-P-C4' energy: -108.583 flat angles P-C4'-P energy: -79.196 tors. eta vs tors. theta energy: -167.249 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1836.215894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.215894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.429803 (E_RNA) where: Base-Base interactions energy: -1320.571 where: short stacking energy: -533.690 Base-Backbone interact. energy: -0.351 local terms energy: -516.508121 where: bonds (distance) C4'-P energy: -71.852 bonds (distance) P-C4' energy: -91.031 flat angles C4'-P-C4' energy: -109.411 flat angles P-C4'-P energy: -77.170 tors. eta vs tors. theta energy: -167.045 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1810.071047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.071047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.346418 (E_RNA) where: Base-Base interactions energy: -1292.236 where: short stacking energy: -519.494 Base-Backbone interact. energy: -0.043 local terms energy: -520.066968 where: bonds (distance) C4'-P energy: -86.783 bonds (distance) P-C4' energy: -87.450 flat angles C4'-P-C4' energy: -105.531 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -159.513 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1751.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.140142 (E_RNA) where: Base-Base interactions energy: -1279.424 where: short stacking energy: -492.209 Base-Backbone interact. energy: -0.075 local terms energy: -472.641204 where: bonds (distance) C4'-P energy: -75.546 bonds (distance) P-C4' energy: -79.691 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -74.435 tors. eta vs tors. theta energy: -151.872 Dist. restrs. and SS energy: 0.833 (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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1719.128732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.128732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.664561 (E_RNA) where: Base-Base interactions energy: -1249.385 where: short stacking energy: -497.169 Base-Backbone interact. energy: 0.449 local terms energy: -472.729374 where: bonds (distance) C4'-P energy: -62.654 bonds (distance) P-C4' energy: -82.775 flat angles C4'-P-C4' energy: -99.231 flat angles P-C4'-P energy: -75.486 tors. eta vs tors. theta energy: -152.584 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: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1713.588155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.588155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.330401 (E_RNA) where: Base-Base interactions energy: -1233.270 where: short stacking energy: -490.813 Base-Backbone interact. energy: -0.434 local terms energy: -481.626494 where: bonds (distance) C4'-P energy: -81.163 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -101.116 flat angles P-C4'-P energy: -72.268 tors. eta vs tors. theta energy: -160.613 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1655.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.668728 (E_RNA) where: Base-Base interactions energy: -1186.742 where: short stacking energy: -456.290 Base-Backbone interact. energy: -0.334 local terms energy: -471.592901 where: bonds (distance) C4'-P energy: -86.719 bonds (distance) P-C4' energy: -76.683 flat angles C4'-P-C4' energy: -108.183 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -142.486 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1638.134516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.134516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.386076 (E_RNA) where: Base-Base interactions energy: -1185.245 where: short stacking energy: -462.904 Base-Backbone interact. energy: -0.153 local terms energy: -454.987301 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -78.256 flat angles C4'-P-C4' energy: -92.951 flat angles P-C4'-P energy: -69.287 tors. eta vs tors. theta energy: -143.611 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: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1945.269485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.269485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.871156 (E_RNA) where: Base-Base interactions energy: -1383.496 where: short stacking energy: -562.872 Base-Backbone interact. energy: -0.473 local terms energy: -561.901822 where: bonds (distance) C4'-P energy: -91.973 bonds (distance) P-C4' energy: -94.568 flat angles C4'-P-C4' energy: -113.481 flat angles P-C4'-P energy: -85.275 tors. eta vs tors. theta energy: -176.604 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1946.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.378461 (E_RNA) where: Base-Base interactions energy: -1400.476 where: short stacking energy: -563.527 Base-Backbone interact. energy: -0.910 local terms energy: -546.993002 where: bonds (distance) C4'-P energy: -95.832 bonds (distance) P-C4' energy: -92.546 flat angles C4'-P-C4' energy: -106.601 flat angles P-C4'-P energy: -77.170 tors. eta vs tors. theta energy: -174.844 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1879.815436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.815436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.917053 (E_RNA) where: Base-Base interactions energy: -1336.078 where: short stacking energy: -547.171 Base-Backbone interact. energy: -0.288 local terms energy: -544.551187 where: bonds (distance) C4'-P energy: -100.840 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -105.530 flat angles P-C4'-P energy: -75.264 tors. eta vs tors. theta energy: -171.662 Dist. restrs. and SS energy: 1.102 (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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1833.750443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.750443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.501350 (E_RNA) where: Base-Base interactions energy: -1335.540 where: short stacking energy: -535.862 Base-Backbone interact. energy: -0.412 local terms energy: -498.549736 where: bonds (distance) C4'-P energy: -79.320 bonds (distance) P-C4' energy: -83.161 flat angles C4'-P-C4' energy: -100.680 flat angles P-C4'-P energy: -73.002 tors. eta vs tors. theta energy: -162.387 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1802.343830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.343830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.464002 (E_RNA) where: Base-Base interactions energy: -1271.923 where: short stacking energy: -504.712 Base-Backbone interact. energy: -1.059 local terms energy: -530.482276 where: bonds (distance) C4'-P energy: -104.424 bonds (distance) P-C4' energy: -96.977 flat angles C4'-P-C4' energy: -99.982 flat angles P-C4'-P energy: -77.272 tors. eta vs tors. theta energy: -151.826 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1751.883633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.883633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.423401 (E_RNA) where: Base-Base interactions energy: -1265.649 where: short stacking energy: -499.209 Base-Backbone interact. energy: 2.045 local terms energy: -489.819247 where: bonds (distance) C4'-P energy: -82.193 bonds (distance) P-C4' energy: -87.551 flat angles C4'-P-C4' energy: -94.818 flat angles P-C4'-P energy: -75.949 tors. eta vs tors. theta energy: -149.308 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: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1708.399036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.399036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.119156 (E_RNA) where: Base-Base interactions energy: -1225.197 where: short stacking energy: -480.214 Base-Backbone interact. energy: -1.226 local terms energy: -484.695621 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -108.438 flat angles P-C4'-P energy: -77.245 tors. eta vs tors. theta energy: -147.380 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1691.416954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.416954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.414817 (E_RNA) where: Base-Base interactions energy: -1231.037 where: short stacking energy: -482.989 Base-Backbone interact. energy: -0.571 local terms energy: -461.806777 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -84.812 flat angles C4'-P-C4' energy: -94.512 flat angles P-C4'-P energy: -61.177 tors. eta vs tors. theta energy: -156.491 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: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1674.751095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.751095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.831589 (E_RNA) where: Base-Base interactions energy: -1215.456 where: short stacking energy: -480.732 Base-Backbone interact. energy: -1.044 local terms energy: -461.331826 where: bonds (distance) C4'-P energy: -72.499 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -99.753 flat angles P-C4'-P energy: -73.345 tors. eta vs tors. theta energy: -152.911 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1592.701553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.701553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.459759 (E_RNA) where: Base-Base interactions energy: -1168.773 where: short stacking energy: -451.559 Base-Backbone interact. energy: -0.984 local terms energy: -424.702687 where: bonds (distance) C4'-P energy: -77.689 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -82.187 flat angles P-C4'-P energy: -67.367 tors. eta vs tors. theta energy: -139.852 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1948.304161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.304161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.145645 (E_RNA) where: Base-Base interactions energy: -1402.023 where: short stacking energy: -574.469 Base-Backbone interact. energy: -0.091 local terms energy: -547.031648 where: bonds (distance) C4'-P energy: -94.074 bonds (distance) P-C4' energy: -87.342 flat angles C4'-P-C4' energy: -114.438 flat angles P-C4'-P energy: -79.358 tors. eta vs tors. theta energy: -171.820 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1933.599041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.599041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.946446 (E_RNA) where: Base-Base interactions energy: -1368.797 where: short stacking energy: -550.900 Base-Backbone interact. energy: -0.840 local terms energy: -565.308874 where: bonds (distance) C4'-P energy: -96.205 bonds (distance) P-C4' energy: -94.180 flat angles C4'-P-C4' energy: -116.803 flat angles P-C4'-P energy: -81.749 tors. eta vs tors. theta energy: -176.372 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1870.273898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.273898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.964185 (E_RNA) where: Base-Base interactions energy: -1334.557 where: short stacking energy: -538.658 Base-Backbone interact. energy: 1.811 local terms energy: -539.218230 where: bonds (distance) C4'-P energy: -96.026 bonds (distance) P-C4' energy: -77.006 flat angles C4'-P-C4' energy: -114.460 flat angles P-C4'-P energy: -82.492 tors. eta vs tors. theta energy: -169.234 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1845.501351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.501351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.865832 (E_RNA) where: Base-Base interactions energy: -1311.490 where: short stacking energy: -533.908 Base-Backbone interact. energy: 1.219 local terms energy: -536.595418 where: bonds (distance) C4'-P energy: -90.270 bonds (distance) P-C4' energy: -88.555 flat angles C4'-P-C4' energy: -111.045 flat angles P-C4'-P energy: -76.112 tors. eta vs tors. theta energy: -170.614 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1817.290774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.290774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.186190 (E_RNA) where: Base-Base interactions energy: -1305.874 where: short stacking energy: -525.319 Base-Backbone interact. energy: -0.606 local terms energy: -512.706177 where: bonds (distance) C4'-P energy: -78.424 bonds (distance) P-C4' energy: -89.127 flat angles C4'-P-C4' energy: -102.469 flat angles P-C4'-P energy: -74.832 tors. eta vs tors. theta energy: -167.854 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1780.991573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.991573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.585718 (E_RNA) where: Base-Base interactions energy: -1284.437 where: short stacking energy: -518.026 Base-Backbone interact. energy: -0.021 local terms energy: -498.127682 where: bonds (distance) C4'-P energy: -80.950 bonds (distance) P-C4' energy: -81.318 flat angles C4'-P-C4' energy: -97.428 flat angles P-C4'-P energy: -75.309 tors. eta vs tors. theta energy: -163.123 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: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1729.688024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.688024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.306572 (E_RNA) where: Base-Base interactions energy: -1249.532 where: short stacking energy: -498.341 Base-Backbone interact. energy: -0.679 local terms energy: -481.094925 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -82.476 flat angles C4'-P-C4' energy: -102.898 flat angles P-C4'-P energy: -82.938 tors. eta vs tors. theta energy: -156.974 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1703.161557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.161557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.625838 (E_RNA) where: Base-Base interactions energy: -1210.256 where: short stacking energy: -490.782 Base-Backbone interact. energy: -0.668 local terms energy: -494.701808 where: bonds (distance) C4'-P energy: -87.953 bonds (distance) P-C4' energy: -92.859 flat angles C4'-P-C4' energy: -98.688 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -156.455 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1667.512015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.512015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.980559 (E_RNA) where: Base-Base interactions energy: -1217.760 where: short stacking energy: -474.538 Base-Backbone interact. energy: -0.958 local terms energy: -451.261869 where: bonds (distance) C4'-P energy: -71.052 bonds (distance) P-C4' energy: -85.994 flat angles C4'-P-C4' energy: -92.624 flat angles P-C4'-P energy: -62.888 tors. eta vs tors. theta energy: -138.704 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1619.759480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.759480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.038231 (E_RNA) where: Base-Base interactions energy: -1182.490 where: short stacking energy: -453.209 Base-Backbone interact. energy: 0.247 local terms energy: -438.794987 where: bonds (distance) C4'-P energy: -72.629 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -96.321 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -141.224 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1944.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.263534 (E_RNA) where: Base-Base interactions energy: -1377.177 where: short stacking energy: -566.090 Base-Backbone interact. energy: 1.856 local terms energy: -569.942640 where: bonds (distance) C4'-P energy: -105.836 bonds (distance) P-C4' energy: -93.907 flat angles C4'-P-C4' energy: -112.480 flat angles P-C4'-P energy: -81.566 tors. eta vs tors. theta energy: -176.155 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1943.264231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.264231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.386223 (E_RNA) where: Base-Base interactions energy: -1391.310 where: short stacking energy: -561.272 Base-Backbone interact. energy: -1.179 local terms energy: -551.898002 where: bonds (distance) C4'-P energy: -97.754 bonds (distance) P-C4' energy: -82.579 flat angles C4'-P-C4' energy: -112.252 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -174.156 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1889.513075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.513075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.840402 (E_RNA) where: Base-Base interactions energy: -1348.677 where: short stacking energy: -548.290 Base-Backbone interact. energy: 1.494 local terms energy: -542.657271 where: bonds (distance) C4'-P energy: -102.219 bonds (distance) P-C4' energy: -78.369 flat angles C4'-P-C4' energy: -107.904 flat angles P-C4'-P energy: -90.229 tors. eta vs tors. theta energy: -163.936 Dist. restrs. and SS energy: 0.327 (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: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1858.228579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.228579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.985864 (E_RNA) where: Base-Base interactions energy: -1324.137 where: short stacking energy: -533.102 Base-Backbone interact. energy: -0.811 local terms energy: -534.037210 where: bonds (distance) C4'-P energy: -88.088 bonds (distance) P-C4' energy: -87.234 flat angles C4'-P-C4' energy: -114.399 flat angles P-C4'-P energy: -82.073 tors. eta vs tors. theta energy: -162.243 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1807.050357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.050357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.182739 (E_RNA) where: Base-Base interactions energy: -1306.950 where: short stacking energy: -530.968 Base-Backbone interact. energy: -0.404 local terms energy: -500.828949 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -83.802 flat angles C4'-P-C4' energy: -113.357 flat angles P-C4'-P energy: -70.863 tors. eta vs tors. theta energy: -158.422 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1760.127181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.127181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.935545 (E_RNA) where: Base-Base interactions energy: -1272.448 where: short stacking energy: -493.901 Base-Backbone interact. energy: -0.551 local terms energy: -488.936776 where: bonds (distance) C4'-P energy: -83.132 bonds (distance) P-C4' energy: -88.542 flat angles C4'-P-C4' energy: -88.231 flat angles P-C4'-P energy: -69.978 tors. eta vs tors. theta energy: -159.055 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1728.318797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.318797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.977026 (E_RNA) where: Base-Base interactions energy: -1247.880 where: short stacking energy: -499.070 Base-Backbone interact. energy: 1.753 local terms energy: -483.849551 where: bonds (distance) C4'-P energy: -87.358 bonds (distance) P-C4' energy: -79.960 flat angles C4'-P-C4' energy: -104.165 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -151.886 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: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1691.771035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.771035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.993147 (E_RNA) where: Base-Base interactions energy: -1236.983 where: short stacking energy: -486.423 Base-Backbone interact. energy: -0.320 local terms energy: -456.689408 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -103.339 flat angles P-C4'-P energy: -75.904 tors. eta vs tors. theta energy: -144.417 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1722.725714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.725714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.099292 (E_RNA) where: Base-Base interactions energy: -1219.531 where: short stacking energy: -479.626 Base-Backbone interact. energy: -0.395 local terms energy: -504.172833 where: bonds (distance) C4'-P energy: -85.492 bonds (distance) P-C4' energy: -83.259 flat angles C4'-P-C4' energy: -105.634 flat angles P-C4'-P energy: -69.900 tors. eta vs tors. theta energy: -159.887 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1635.283594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.283594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.052538 (E_RNA) where: Base-Base interactions energy: -1176.085 where: short stacking energy: -451.361 Base-Backbone interact. energy: -0.424 local terms energy: -460.542949 where: bonds (distance) C4'-P energy: -79.762 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -98.698 flat angles P-C4'-P energy: -67.162 tors. eta vs tors. theta energy: -135.939 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 61151504 moves confirmed later: 65122639 all moves confirmed: 126274143 percent of confirmed moves: 15.784268 current total energy: -1859.246870 recalc. total energy: -1859.246870 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 66943589 moves confirmed later: 73675723 all moves confirmed: 140619312 percent of confirmed moves: 17.577414 current total energy: -1867.160308 recalc. total energy: -1867.160308 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 64978330 moves confirmed later: 70575341 all moves confirmed: 135553671 percent of confirmed moves: 16.944209 current total energy: -1816.434772 recalc. total energy: -1816.434772 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 64806699 moves confirmed later: 70644594 all moves confirmed: 135451293 percent of confirmed moves: 16.931412 current total energy: -1812.651924 recalc. total energy: -1812.651924 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 66854605 moves confirmed later: 73001291 all moves confirmed: 139855896 percent of confirmed moves: 17.481987 current total energy: -1730.190962 recalc. total energy: -1730.190962 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 66384583 moves confirmed later: 72999449 all moves confirmed: 139384032 percent of confirmed moves: 17.423004 current total energy: -1658.180685 recalc. total energy: -1658.180685 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 65584942 moves confirmed later: 71856361 all moves confirmed: 137441303 percent of confirmed moves: 17.180163 current total energy: -1636.216724 recalc. total energy: -1636.216724 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 68805471 moves confirmed later: 76591187 all moves confirmed: 145396658 percent of confirmed moves: 18.174582 current total energy: -1549.231177 recalc. total energy: -1549.231177 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 69855862 moves confirmed later: 77965282 all moves confirmed: 147821144 percent of confirmed moves: 18.477643 current total energy: -1570.568804 recalc. total energy: -1570.568804 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 68425967 moves confirmed later: 75759178 all moves confirmed: 144185145 percent of confirmed moves: 18.023143 current total energy: -1463.358542 recalc. total energy: -1463.358542 out arg RESULTS//1/student-75ab3205_01 Time of doing 8000000 iterations: 28747.953 seconds